EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R2H3YN6E3L

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R2H3YN6E3L


InChI Key	RSKQGBFMNPDPLR-UHFFFAOYSA-N
Smiles	CC(CCN1CCN(CC1)c1ccc(F)cc1)N=C(O)c1cccnc1
InChI	InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)

InChI Key

RSKQGBFMNPDPLR-UHFFFAOYSA-N

Smiles

CC(CCN1CCN(CC1)c1ccc(F)cc1)N=C(O)c1cccnc1

InChI

InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)

Property Name	Value
Molecular Formula	C20H25F1N4O1
Molecular Weight	356.2
AlogP	3.13
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	51.96
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H25F1N4O1

Molecular Weight

356.2

AlogP

3.13

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

51.96

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	27367-90-4
NORMAN SUSDAT
FDA SRS	R2H3YN6E3L
PubChem	71919
ChemSpider	64930.0

Resources

Reference

CAS NUMBER

27367-90-4

NORMAN SUSDAT

FDA SRS

R2H3YN6E3L

PubChem

71919

ChemSpider

64930.0

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

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