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

C23H19FN6O2 — CID 137439166

IUPAC3-[1-[4-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one
SMILESNC1[C@H]2CN(C(=O)c3ccc(-n4cc(-c5cc6cc(F)ccc6[nH]c5=O)nn4)cc3)C[C@@H]12
InChIInChI=1S/C23H19FN6O2/c24-14-3-6-19-13(7-14)8-16(22(31)26-19)20-11-30(28-27-20)15-4-1-12(2-5-15)23(32)29-9-17-18(10-29)21(17)25/h1-8,11,17-18,21H,9-10,25H2,(H,26,31)/t17-,18+,21?
InChIKeyKCBQIERSUGHEDW-HTZLVSCSSA-N
MW430.44 g/mol
LogP1.94
Rot. Bonds3

About 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

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 (PubChem CID 137439166) has the molecular formula C23H19FN6O2 and a molecular weight of 430.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[1-[4-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one
PubChem CID137439166
Molecular FormulaC23H19FN6O2
Molecular Weight430.44 g/mol
Exact Mass430.16
IUPAC Name3-[1-[4-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one
SMILESNC1[C@H]2CN(C(=O)c3ccc(-n4cc(-c5cc6cc(F)ccc6[nH]c5=O)nn4)cc3)C[C@@H]12
InChIInChI=1S/C23H19FN6O2/c24-14-3-6-19-13(7-14)8-16(22(31)26-19)20-11-30(28-27-20)15-4-1-12(2-5-15)23(32)29-9-17-18(10-29)21(17)25/h1-8,11,17-18,21H,9-10,25H2,(H,26,31)/t17-,18+,21?
InChIKeyKCBQIERSUGHEDW-HTZLVSCSSA-N
XLogP1.94
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

3-[1-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one;hydrochloride
CID 137423203
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
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]-6-fluoro-1H-quinolin-2-one
CID 130228339
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
6-fluoro-3-[1-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228707
6-fluoro-3-[1-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228933
3-[1-[4-[(3S)-3-aminopiperidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one;hydrochloride
CID 130228571
6-chloro-3-[1-[4-(pyrrolidine-1-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130244576
3-[1-[4-[(3S)-3-(dimethylamino)piperidine-1-carbonyl]phenyl]triazol-4-yl]-7-fluoro-1H-quinolin-2-one
CID 130228445

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC1[C@H]2CN(C(=O)c3ccc(-n4cc(-c5cc6cc(F)ccc6[nH]c5=O)nn4)cc3)C[C@@H]12.
What is the InChIKey of 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?
The InChIKey is KCBQIERSUGHEDW-HTZLVSCSSA-N. The full InChI is InChI=1S/C23H19FN6O2/c24-14-3-6-19-13(7-14)8-16(22(31)26-19)20-11-30(28-27-20)15-4-1-12(2-5-15)23(32)29-9-17-18(10-29)21(17)25/h1-8,11,17-18,21H,9-10,25H2,(H,26,31)/t17-,18+,21?.
What are the key properties of 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?
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 has a molecular weight of 430.44 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137439166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).