EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80856800

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80856800


InChI Key	UCMFSGVIEPXYIV-UHFFFAOYSA-N
Smiles	C1C2CC3CC1CC(C2)(C3)NC(=O)C4=NN(C5=CC=CC=C54)CCCCCF
InChI	InChI=1S/C23H30FN3O/c24-8-4-1-5-9-27-20-7-3-2-6-19(20)21(26-27)22(28)25-23-13-16-10-17(14-23)12-18(11-16)15-23/h2-3,6-7,16-18H,1,4-5,8-15H2,(H,25,28)

InChI Key

UCMFSGVIEPXYIV-UHFFFAOYSA-N

Smiles

C1C2CC3CC1CC(C2)(C3)NC(=O)C4=NN(C5=CC=CC=C54)CCCCCF

InChI

InChI=1S/C23H30FN3O/c24-8-4-1-5-9-27-20-7-3-2-6-19(20)21(26-27)22(28)25-23-13-16-10-17(14-23)12-18(11-16)15-23/h2-3,6-7,16-18H,1,4-5,8-15H2,(H,25,28)

Property Name	Value
Molecular Formula	C23H30F1N3O1
Molecular Weight	383.24
AlogP	4.87
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	46.92
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C23H30F1N3O1

Molecular Weight

383.24

AlogP

4.87

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

46.92

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	1400742-13-3
NORMAN SUSDAT
PubChem	71711119
ChemSpider	29339965.0

Resources

Reference

CAS NUMBER

1400742-13-3

NORMAN SUSDAT

PubChem

71711119

ChemSpider

29339965.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1-(5-FLUOROPENTYL)-N-(TRICYCLO[3.3.1.1~3,7~]DECAN-1-YL)-1H-INDAZOLE-3-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References