EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	072Z5ZP2FI
EPA CompTox	DTXSID30231567

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

072Z5ZP2FI

EPA CompTox

DTXSID30231567


InChI Key	YLCFZLMWTUMGKY-UHFFFAOYSA-N
Smiles	Fc1ccc(cc1)C(=O)CCCN2CCN(CC2)c3cc4ccccc4cn3
InChI	InChI=1S/C23H24FN3O/c24-21-9-7-18(8-10-21)22(28)6-3-11-26-12-14-27(15-13-26)23-16-19-4-1-2-5-20(19)17-25-23/h1-2,4-5,7-10,16-17H,3,6,11-15H2

InChI Key

YLCFZLMWTUMGKY-UHFFFAOYSA-N

Smiles

Fc1ccc(cc1)C(=O)CCCN2CCN(CC2)c3cc4ccccc4cn3

InChI

InChI=1S/C23H24FN3O/c24-21-9-7-18(8-10-21)22(28)6-3-11-26-12-14-27(15-13-26)23-16-19-4-1-2-5-20(19)17-25-23/h1-2,4-5,7-10,16-17H,3,6,11-15H2

Property Name	Value
Molecular Formula	C23H24F1N3O1
Molecular Weight	377.19
AlogP	4.16
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	36.44
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C23H24F1N3O1

Molecular Weight

377.19

AlogP

4.16

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

36.44

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	82117-51-9
NORMAN SUSDAT
FDA SRS	072Z5ZP2FI

Resources

Reference

CAS NUMBER

82117-51-9

NORMAN SUSDAT

FDA SRS

072Z5ZP2FI

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

CINUPERONE

Structure

Physicochemical Descriptors

Cross References