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

C24H22FN5O4 — CID 130228336

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

3-[1-[4-[(3S,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one (PubChem CID 130228336) has the molecular formula C24H22FN5O4 and a molecular weight of 463.47 g/mol. Its IUPAC name is 3-[1-[4-[(3S,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[1-[4-[(3S,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one
• PubChem CID: 130228336
• Molecular Formula: C24H22FN5O4
• Molecular Weight: 463.47 g/mol
• Exact Mass: 463.17
• IUPAC Name: 3-[1-[4-[(3S,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one
• SMILES: CO[C@H]1CN(C(=O)c2ccc(-n3cc(-c4cc5cc(F)ccc5[nH]c4=O)nn3)cc2)C[C@@H]1OC
• InChI: InChI=1S/C24H22FN5O4/c1-33-21-12-29(13-22(21)34-2)24(32)14-3-6-17(7-4-14)30-11-20(27-28-30)18-10-15-9-16(25)5-8-19(15)26-23(18)31/h3-11,21-22H,12-13H2,1-2H3,(H,26,31)/t21-,22-/m0/s1
• InChIKey: YYSPZLIHNJXEBE-VXKWHMMOSA-N
• XLogP: 2.40
• TPSA: 102.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.47
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[(3S,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one?

The IUPAC name of 3-[1-[4-[(3S,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one (CID 130228336) is 3-[1-[4-[(3S,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one.

What is the SMILES notation for 3-[1-[4-[(3S,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one?

The canonical SMILES for 3-[1-[4-[(3S,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one is CO[C@H]1CN(C(=O)c2ccc(-n3cc(-c4cc5cc(F)ccc5[nH]c4=O)nn3)cc2)C[C@@H]1OC.

What is the InChIKey of 3-[1-[4-[(3S,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one?

The InChIKey is YYSPZLIHNJXEBE-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H22FN5O4/c1-33-21-12-29(13-22(21)34-2)24(32)14-3-6-17(7-4-14)30-11-20(27-28-30)18-10-15-9-16(25)5-8-19(15)26-23(18)31/h3-11,21-22H,12-13H2,1-2H3,(H,26,31)/t21-,22-/m0/s1.

What are the key properties of 3-[1-[4-[(3S,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one?

3-[1-[4-[(3S,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one has a molecular weight of 463.47 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-[(3S,4S)-3,4-dimethoxypyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one is sourced from PubChem (CID 130228336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).