EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UHZ33J8Z9F
EPA CompTox	DTXSID2058207

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UHZ33J8Z9F

EPA CompTox

DTXSID2058207


InChI Key	XQJQCBDIXRIYRP-UHFFFAOYSA-N
Smiles	CN1C=C(C(O)=NC2=CC=CC=C2C2CC2C2CC2)C(=N1)C(F)F
InChI	InChI=1S/C18H19F2N3O/c1-23-9-14(16(22-23)17(19)20)18(24)21-15-5-3-2-4-11(15)13-8-12(13)10-6-7-10/h2-5,9-10,12-13,17H,6-8H2,1H3,(H,21,24)

InChI Key

XQJQCBDIXRIYRP-UHFFFAOYSA-N

Smiles

CN1C=C(C(O)=NC2=CC=CC=C2C2CC2C2CC2)C(=N1)C(F)F

InChI

InChI=1S/C18H19F2N3O/c1-23-9-14(16(22-23)17(19)20)18(24)21-15-5-3-2-4-11(15)13-8-12(13)10-6-7-10/h2-5,9-10,12-13,17H,6-8H2,1H3,(H,21,24)

Property Name	Value
Molecular Formula	C18H19F2N3O
Molecular Weight	331.15
AlogP	4.51
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	50.41
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H19F2N3O

Molecular Weight

331.15

AlogP

4.51

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

50.41

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	874967-67-6
NORMAN SUSDAT
FDA SRS	UHZ33J8Z9F
PubChem	11688533

Resources

Reference

CAS NUMBER

874967-67-6

NORMAN SUSDAT

FDA SRS

UHZ33J8Z9F

PubChem

11688533

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

SEDAXANE

Structure

Physicochemical Descriptors

Cross References