8-fluoro-3-[1-[4-(piperazine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one

C22H19FN6O2 — CID 130228209

IUPAC8-fluoro-3-[1-[4-(piperazine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
SMILESO=C(c1ccc(-n2cc(-c3cc4cccc(F)c4[nH]c3=O)nn2)cc1)N1CCNCC1
InChIInChI=1S/C22H19FN6O2/c23-18-3-1-2-15-12-17(21(30)25-20(15)18)19-13-29(27-26-19)16-6-4-14(5-7-16)22(31)28-10-8-24-9-11-28/h1-7,12-13,24H,8-11H2,(H,25,30)
InChIKeyQQNYQLXODWHCIJ-UHFFFAOYSA-N
MW418.43 g/mol
LogP1.96
Rot. Bonds3

About 8-fluoro-3-[1-[4-(piperazine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one

8-fluoro-3-[1-[4-(piperazine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one (PubChem CID 130228209) has the molecular formula C22H19FN6O2 and a molecular weight of 418.43 g/mol. Its IUPAC name is 8-fluoro-3-[1-[4-(piperazine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name8-fluoro-3-[1-[4-(piperazine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
PubChem CID130228209
Molecular FormulaC22H19FN6O2
Molecular Weight418.43 g/mol
Exact Mass418.16
IUPAC Name8-fluoro-3-[1-[4-(piperazine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
SMILESO=C(c1ccc(-n2cc(-c3cc4cccc(F)c4[nH]c3=O)nn2)cc1)N1CCNCC1
InChIInChI=1S/C22H19FN6O2/c23-18-3-1-2-15-12-17(21(30)25-20(15)18)19-13-29(27-26-19)16-6-4-14(5-7-16)22(31)28-10-8-24-9-11-28/h1-7,12-13,24H,8-11H2,(H,25,30)
InChIKeyQQNYQLXODWHCIJ-UHFFFAOYSA-N
XLogP1.96
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-fluoro-3-[1-[4-(pyrrolidine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228268
6-chloro-3-[1-[4-(pyrrolidine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130244576
7-bromo-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228324
3-[1-[4-[(3S)-3-aminopiperidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one;hydrochloride
CID 130228571
6,7-difluoro-3-[1-[4-[(3S)-3-methoxypiperidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228260
3-[1-[4-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one
CID 137439166
3-[1-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one;hydrochloride
CID 137423203
6-fluoro-3-[1-[4-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228226
6-fluoro-3-[1-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228707
3-[1-[4-[(3S,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one
CID 130228336
6-fluoro-3-[1-[4-(2-oxa-8-azaspiro[3.5]nonane-8-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228354
3-[1-[4-[(3S)-3-(dimethylamino)piperidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one
CID 130228339

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-[1-[4-(piperazine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one?
The IUPAC name of 8-fluoro-3-[1-[4-(piperazine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one (CID 130228209) is 8-fluoro-3-[1-[4-(piperazine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one.
What is the SMILES notation for 8-fluoro-3-[1-[4-(piperazine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one?
The canonical SMILES for 8-fluoro-3-[1-[4-(piperazine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one is O=C(c1ccc(-n2cc(-c3cc4cccc(F)c4[nH]c3=O)nn2)cc1)N1CCNCC1.
What is the InChIKey of 8-fluoro-3-[1-[4-(piperazine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one?
The InChIKey is QQNYQLXODWHCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O2/c23-18-3-1-2-15-12-17(21(30)25-20(15)18)19-13-29(27-26-19)16-6-4-14(5-7-16)22(31)28-10-8-24-9-11-28/h1-7,12-13,24H,8-11H2,(H,25,30).
What are the key properties of 8-fluoro-3-[1-[4-(piperazine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one?
8-fluoro-3-[1-[4-(piperazine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one has a molecular weight of 418.43 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-[1-[4-(piperazine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one is sourced from PubChem (CID 130228209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).