EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4X6E73CJ0Q
EPA CompTox	DTXSID5045205

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4X6E73CJ0Q

EPA CompTox

DTXSID5045205


InChI Key	DKGZKTPJOSAWFA-UHFFFAOYSA-N
Smiles	O=C(C1=CC=C(F)C=C1)CCCN2CCC3(C(=O)NCN3C=4C=CC=CC4)CC2
InChI	InChI=1/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)

InChI Key

DKGZKTPJOSAWFA-UHFFFAOYSA-N

Smiles

O=C(C1=CC=C(F)C=C1)CCCN2CCC3(C(=O)NCN3C=4C=CC=CC4)CC2

InChI

InChI=1/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)

Property Name	Value
Molecular Formula	C23H26FN3O2
Molecular Weight	395.2
AlogP	4.06
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	56.14
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C23H26FN3O2

Molecular Weight

395.2

AlogP

4.06

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

56.14

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	749-02-0
NORMAN SUSDAT
FDA SRS	4X6E73CJ0Q
PubChem	5265

Resources

Reference

CAS NUMBER

749-02-0

NORMAN SUSDAT

FDA SRS

4X6E73CJ0Q

PubChem

5265

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

SPIPERONE

Structure

Physicochemical Descriptors

Cross References