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

C25H25FN6O2 — CID 130228339

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

3-[1-[4-[(3S)-3-(dimethylamino)piperidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one (PubChem CID 130228339) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is 3-[1-[4-[(3S)-3-(dimethylamino)piperidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[1-[4-[(3S)-3-(dimethylamino)piperidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one
• PubChem CID: 130228339
• Molecular Formula: C25H25FN6O2
• Molecular Weight: 460.51 g/mol
• Exact Mass: 460.20
• IUPAC Name: 3-[1-[4-[(3S)-3-(dimethylamino)piperidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one
• SMILES: CN(C)[C@H]1CCCN(C(=O)c2ccc(-n3cc(-c4cc5cc(F)ccc5[nH]c4=O)nn3)cc2)C1
• InChI: InChI=1S/C25H25FN6O2/c1-30(2)20-4-3-11-31(14-20)25(34)16-5-8-19(9-6-16)32-15-23(28-29-32)21-13-17-12-18(26)7-10-22(17)27-24(21)33/h5-10,12-13,15,20H,3-4,11,14H2,1-2H3,(H,27,33)/t20-/m0/s1
• InChIKey: RNOSCHONTFSMPE-FQEVSTJZSA-N
• XLogP: 3.08
• TPSA: 87.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.51
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[1-[4-[(3S)-3-(dimethylamino)piperidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one (CID 130228339) is 3-[1-[4-[(3S)-3-(dimethylamino)piperidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one.

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

The canonical SMILES for 3-[1-[4-[(3S)-3-(dimethylamino)piperidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one is CN(C)[C@H]1CCCN(C(=O)c2ccc(-n3cc(-c4cc5cc(F)ccc5[nH]c4=O)nn3)cc2)C1.

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

The InChIKey is RNOSCHONTFSMPE-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-30(2)20-4-3-11-31(14-20)25(34)16-5-8-19(9-6-16)32-15-23(28-29-32)21-13-17-12-18(26)7-10-22(17)27-24(21)33/h5-10,12-13,15,20H,3-4,11,14H2,1-2H3,(H,27,33)/t20-/m0/s1.

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

3-[1-[4-[(3S)-3-(dimethylamino)piperidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one has a molecular weight of 460.51 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-[(3S)-3-(dimethylamino)piperidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one is sourced from PubChem (CID 130228339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).