EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	19BV78AK7W
EPA CompTox	DTXSID2045361

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

19BV78AK7W

EPA CompTox

DTXSID2045361


InChI Key	XTKDAFGWCDAMPY-UHFFFAOYSA-N
Smiles	C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3
InChI	InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2

InChI Key

XTKDAFGWCDAMPY-UHFFFAOYSA-N

Smiles

C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3

InChI

InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2

Property Name	Value
Molecular Formula	C19H22F1N3O1
Molecular Weight	327.17
AlogP	3.01
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	36.44
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H22F1N3O1

Molecular Weight

327.17

AlogP

3.01

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

36.44

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	1649-18-9
NORMAN SUSDAT
FDA SRS	19BV78AK7W
PubChem	15443
ChemSpider	14695.0

Resources

Reference

CAS NUMBER

1649-18-9

NORMAN SUSDAT

FDA SRS

19BV78AK7W

PubChem

15443

ChemSpider

14695.0

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, 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

AZAPERONE

Structure

Physicochemical Descriptors

Cross References