EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G1R474U58U
EPA CompTox	DTXSID30185278

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G1R474U58U

EPA CompTox

DTXSID30185278


InChI Key	GDSCFOSHSOWNDL-UHFFFAOYSA-N
Smiles	CC1=NN(C2=C1C(=NCC(=O)N2C)C3=CC=CC=C3F)C
InChI	InChI=1S/C15H15FN4O/c1-9-13-14(10-6-4-5-7-11(10)16)17-8-12(21)19(2)15(13)20(3)18-9/h4-7H,8H2,1-3H3

InChI Key

GDSCFOSHSOWNDL-UHFFFAOYSA-N

Smiles

CC1=NN(C2=C1C(=NCC(=O)N2C)C3=CC=CC=C3F)C

InChI

InChI=1S/C15H15FN4O/c1-9-13-14(10-6-4-5-7-11(10)16)17-8-12(21)19(2)15(13)20(3)18-9/h4-7H,8H2,1-3H3

Property Name	Value
Molecular Formula	C15H15F1N4O1
Molecular Weight	286.12
AlogP	1.68
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	50.49
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C15H15F1N4O1

Molecular Weight

286.12

AlogP

1.68

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

50.49

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	31352-82-6
NORMAN SUSDAT
FDA SRS	G1R474U58U
PubChem	35775
ChemSpider	32907.0

Resources

Reference

CAS NUMBER

31352-82-6

NORMAN SUSDAT

FDA SRS

G1R474U58U

PubChem

35775

ChemSpider

32907.0

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

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Structure

Physicochemical Descriptors

Cross References