6,7-difluoro-3-[1-[4-[(3S)-3-methoxypiperidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one

C24H21F2N5O3 — CID 130228260

IUPAC6,7-difluoro-3-[1-[4-[(3S)-3-methoxypiperidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one
SMILESCO[C@H]1CCCN(C(=O)c2ccc(-n3cc(-c4cc5cc(F)c(F)cc5[nH]c4=O)nn3)cc2)C1
InChIInChI=1S/C24H21F2N5O3/c1-34-17-3-2-8-30(12-17)24(33)14-4-6-16(7-5-14)31-13-22(28-29-31)18-9-15-10-19(25)20(26)11-21(15)27-23(18)32/h4-7,9-11,13,17H,2-3,8,12H2,1H3,(H,27,32)/t17-/m0/s1
InChIKeyOQWHBIATZZZPEQ-KRWDZBQOSA-N
MW465.46 g/mol
LogP3.31
Rot. Bonds4

About 6,7-difluoro-3-[1-[4-[(3S)-3-methoxypiperidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one

6,7-difluoro-3-[1-[4-[(3S)-3-methoxypiperidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one (PubChem CID 130228260) has the molecular formula C24H21F2N5O3 and a molecular weight of 465.46 g/mol. Its IUPAC name is 6,7-difluoro-3-[1-[4-[(3S)-3-methoxypiperidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6,7-difluoro-3-[1-[4-[(3S)-3-methoxypiperidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one
PubChem CID130228260
Molecular FormulaC24H21F2N5O3
Molecular Weight465.46 g/mol
Exact Mass465.16
IUPAC Name6,7-difluoro-3-[1-[4-[(3S)-3-methoxypiperidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one
SMILESCO[C@H]1CCCN(C(=O)c2ccc(-n3cc(-c4cc5cc(F)c(F)cc5[nH]c4=O)nn3)cc2)C1
InChIInChI=1S/C24H21F2N5O3/c1-34-17-3-2-8-30(12-17)24(33)14-4-6-16(7-5-14)31-13-22(28-29-31)18-9-15-10-19(25)20(26)11-21(15)27-23(18)32/h4-7,9-11,13,17H,2-3,8,12H2,1H3,(H,27,32)/t17-/m0/s1
InChIKeyOQWHBIATZZZPEQ-KRWDZBQOSA-N
XLogP3.31
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6,7-difluoro-3-[1-[4-[(3S)-3-methoxypiperidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one with MolForge

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Related Compounds

3-[1-[4-[(3S)-3-aminopiperidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one;hydrochloride
CID 130228571
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]-7-fluoro-1H-quinolin-2-one
CID 130228445
3-[1-[4-[(3S)-3-(dimethylamino)piperidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one
CID 130228339
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-(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
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-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228707
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-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one
CID 137439166
6-fluoro-3-[1-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228933

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-3-[1-[4-[(3S)-3-methoxypiperidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one?
The IUPAC name of 6,7-difluoro-3-[1-[4-[(3S)-3-methoxypiperidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one (CID 130228260) is 6,7-difluoro-3-[1-[4-[(3S)-3-methoxypiperidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one.
What is the SMILES notation for 6,7-difluoro-3-[1-[4-[(3S)-3-methoxypiperidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one?
The canonical SMILES for 6,7-difluoro-3-[1-[4-[(3S)-3-methoxypiperidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one is CO[C@H]1CCCN(C(=O)c2ccc(-n3cc(-c4cc5cc(F)c(F)cc5[nH]c4=O)nn3)cc2)C1.
What is the InChIKey of 6,7-difluoro-3-[1-[4-[(3S)-3-methoxypiperidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one?
The InChIKey is OQWHBIATZZZPEQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H21F2N5O3/c1-34-17-3-2-8-30(12-17)24(33)14-4-6-16(7-5-14)31-13-22(28-29-31)18-9-15-10-19(25)20(26)11-21(15)27-23(18)32/h4-7,9-11,13,17H,2-3,8,12H2,1H3,(H,27,32)/t17-/m0/s1.
What are the key properties of 6,7-difluoro-3-[1-[4-[(3S)-3-methoxypiperidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one?
6,7-difluoro-3-[1-[4-[(3S)-3-methoxypiperidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one has a molecular weight of 465.46 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-3-[1-[4-[(3S)-3-methoxypiperidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one is sourced from PubChem (CID 130228260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).