4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one

C30H26F3N5O — CID 136621480

About 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one

4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one (PubChem CID 136621480) has the molecular formula C30H26F3N5O and a molecular weight of 529.57 g/mol. Its IUPAC name is 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one
• PubChem CID: 136621480
• Molecular Formula: C30H26F3N5O
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.21
• IUPAC Name: 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one
• SMILES: O=c1[nH]c2ccc(-c3cccc(C(F)(F)F)c3)cc2c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1
• InChI: InChI=1S/C30H26F3N5O/c31-30(32,33)20-5-3-4-18(14-20)19-8-9-22-21(15-19)27(34-25-16-38-12-10-17(25)11-13-38)26(29(39)37-22)28-35-23-6-1-2-7-24(23)36-28/h1-9,14-15,17,25H,10-13,16H2,(H,35,36)(H2,34,37,39)/t25-/m1/s1
• InChIKey: SXGSKRZYVCGVBE-RUZDIDTESA-N
• XLogP: 6.26
• TPSA: 76.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one?

The IUPAC name of 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one (CID 136621480) is 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one.

What is the SMILES notation for 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one?

The canonical SMILES for 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one is O=c1[nH]c2ccc(-c3cccc(C(F)(F)F)c3)cc2c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1.

What is the InChIKey of 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one?

The InChIKey is SXGSKRZYVCGVBE-RUZDIDTESA-N. The full InChI is InChI=1S/C30H26F3N5O/c31-30(32,33)20-5-3-4-18(14-20)19-8-9-22-21(15-19)27(34-25-16-38-12-10-17(25)11-13-38)26(29(39)37-22)28-35-23-6-1-2-7-24(23)36-28/h1-9,14-15,17,25H,10-13,16H2,(H,35,36)(H2,34,37,39)/t25-/m1/s1.

What are the key properties of 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one?

4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one has a molecular weight of 529.57 g/mol, XLogP of 6.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one is sourced from PubChem (CID 136621480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).