EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	672229USCQ

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

672229USCQ


InChI Key	YBPJJOQQWQASHM-SWNXQHNESA-N
Smiles	C/C(=C/CCN1CCC2(CC1)N(CNC2=O)c3ccccc3)c4ccc(F)cc4
InChI	InChI=1S/C24H28FN3O/c1-19(20-9-11-21(25)12-10-20)6-5-15-27-16-13-24(14-17-27)23(29)26-18-28(24)22-7-3-2-4-8-22/h2-4,6-12H,5,13-18H2,1H3,(H,26,29)/b19-6-

InChI Key

YBPJJOQQWQASHM-SWNXQHNESA-N

Smiles

C/C(=C/CCN1CCC2(CC1)N(CNC2=O)c3ccccc3)c4ccc(F)cc4

InChI

InChI=1S/C24H28FN3O/c1-19(20-9-11-21(25)12-10-20)6-5-15-27-16-13-24(14-17-27)23(29)26-18-28(24)22-7-3-2-4-8-22/h2-4,6-12H,5,13-18H2,1H3,(H,26,29)/b19-6-

Property Name	Value
Molecular Formula	C24H28F1N3O1
Molecular Weight	393.22
AlogP	4.89
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	39.07
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C24H28F1N3O1

Molecular Weight

393.22

AlogP

4.89

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

39.07

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	357-66-4
NORMAN SUSDAT
FDA SRS	672229USCQ

Resources

Reference

CAS NUMBER

357-66-4

NORMAN SUSDAT

FDA SRS

672229USCQ

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

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