6-fluoro-3-[1-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one

C23H20FN5O3 — CID 130228707

IUPAC6-fluoro-3-[1-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one
SMILESO=C(c1ccc(-n2cc(-c3cc4cc(F)ccc4[nH]c3=O)nn2)cc1)N1CCC[C@H]1CO
InChIInChI=1S/C23H20FN5O3/c24-16-5-8-20-15(10-16)11-19(22(31)25-20)21-12-29(27-26-21)17-6-3-14(4-7-17)23(32)28-9-1-2-18(28)13-30/h3-8,10-12,18,30H,1-2,9,13H2,(H,25,31)/t18-/m0/s1
InChIKeyGRVHYELCKOYSIZ-SFHVURJKSA-N
MW433.44 g/mol
LogP2.51
Rot. Bonds4

About 6-fluoro-3-[1-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one

6-fluoro-3-[1-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one (PubChem CID 130228707) has the molecular formula C23H20FN5O3 and a molecular weight of 433.44 g/mol. Its IUPAC name is 6-fluoro-3-[1-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-fluoro-3-[1-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one
PubChem CID130228707
Molecular FormulaC23H20FN5O3
Molecular Weight433.44 g/mol
Exact Mass433.16
IUPAC Name6-fluoro-3-[1-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one
SMILESO=C(c1ccc(-n2cc(-c3cc4cc(F)ccc4[nH]c3=O)nn2)cc1)N1CCC[C@H]1CO
InChIInChI=1S/C23H20FN5O3/c24-16-5-8-20-15(10-16)11-19(22(31)25-20)21-12-29(27-26-21)17-6-3-14(4-7-17)23(32)28-9-1-2-18(28)13-30/h3-8,10-12,18,30H,1-2,9,13H2,(H,25,31)/t18-/m0/s1
InChIKeyGRVHYELCKOYSIZ-SFHVURJKSA-N
XLogP2.51
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-fluoro-3-[1-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228933
6-fluoro-3-[1-[4-(pyrrolidine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228268
3-[1-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one
CID 130228207
3-[1-[4-[(3S)-3-(dimethylamino)piperidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one
CID 130228339
3-[1-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one;hydrochloride
CID 137423203
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-[(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
6-fluoro-3-[1-[4-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228226
3-[1-[4-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one
CID 130228458
3-[1-[4-[(3S)-3-(dimethylamino)piperidine-1-carbonyl]phenyl]triazol-4-yl]-7-fluoro-1H-quinolin-2-one
CID 130228445
6-chloro-3-[1-[4-(pyrrolidine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130244576

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one?
The IUPAC name of 6-fluoro-3-[1-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one (CID 130228707) is 6-fluoro-3-[1-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one.
What is the SMILES notation for 6-fluoro-3-[1-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one?
The canonical SMILES for 6-fluoro-3-[1-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one is O=C(c1ccc(-n2cc(-c3cc4cc(F)ccc4[nH]c3=O)nn2)cc1)N1CCC[C@H]1CO.
What is the InChIKey of 6-fluoro-3-[1-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one?
The InChIKey is GRVHYELCKOYSIZ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20FN5O3/c24-16-5-8-20-15(10-16)11-19(22(31)25-20)21-12-29(27-26-21)17-6-3-14(4-7-17)23(32)28-9-1-2-18(28)13-30/h3-8,10-12,18,30H,1-2,9,13H2,(H,25,31)/t18-/m0/s1.
What are the key properties of 6-fluoro-3-[1-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one?
6-fluoro-3-[1-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one has a molecular weight of 433.44 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one is sourced from PubChem (CID 130228707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).