EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4DN0TK4892

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4DN0TK4892


InChI Key	XLJWJFKYRFPJSD-LZQZEXGQSA-N
Smiles	Fc1ccc(cc1)[C@H]2C[C@@H]3CN(CCN4C(=O)Nc5ccccc5C4=O)C[C@H]23
InChI	InChI=1S/C22H22FN3O2/c23-16-7-5-14(6-8-16)18-11-15-12-25(13-19(15)18)9-10-26-21(27)17-3-1-2-4-20(17)24-22(26)28/h1-8,15,18-19H,9-13H2,(H,24,28)/t15-,18-,19+/m1/s1

InChI Key

XLJWJFKYRFPJSD-LZQZEXGQSA-N

Smiles

Fc1ccc(cc1)[C@H]2C[C@@H]3CN(CCN4C(=O)Nc5ccccc5C4=O)C[C@H]23

InChI

InChI=1S/C22H22FN3O2/c23-16-7-5-14(6-8-16)18-11-15-12-25(13-19(15)18)9-10-26-21(27)17-3-1-2-4-20(17)24-22(26)28/h1-8,15,18-19H,9-13H2,(H,24,28)/t15-,18-,19+/m1/s1

Property Name	Value
Molecular Formula	C22H22F1N3O2
Molecular Weight	379.17
AlogP	2.98
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	58.36
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H22F1N3O2

Molecular Weight

379.17

AlogP

2.98

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

58.36

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	208661-17-0
NORMAN SUSDAT
FDA SRS	4DN0TK4892

Resources

Reference

CAS NUMBER

208661-17-0

NORMAN SUSDAT

FDA SRS

4DN0TK4892

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

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