[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 1-methylimidazole-4-sulfinate

C35H27FN4O4S — CID 142885952

About [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 1-methylimidazole-4-sulfinate

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 1-methylimidazole-4-sulfinate (PubChem CID 142885952) has the molecular formula C35H27FN4O4S and a molecular weight of 618.69 g/mol. Its IUPAC name is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 1-methylimidazole-4-sulfinate.

Molecular Properties

• Compound Name: [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 1-methylimidazole-4-sulfinate
• PubChem CID: 142885952
• Molecular Formula: C35H27FN4O4S
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.17
• IUPAC Name: [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 1-methylimidazole-4-sulfinate
• SMILES: Cn1cnc(S(=O)Oc2c3c(c(OC(c4ccccc4)c4ccccc4)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)c1
• InChI: InChI=1S/C35H27FN4O4S/c1-39-21-29(38-22-39)45(42)44-33-27-13-8-18-37-31(27)34(43-32(24-9-4-2-5-10-24)25-11-6-3-7-12-25)30-28(33)20-40(35(30)41)19-23-14-16-26(36)17-15-23/h2-18,21-22,32H,19-20H2,1H3
• InChIKey: LOZYGNKVCFXUDY-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 86.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 1-methylimidazole-4-sulfinate?

The IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 1-methylimidazole-4-sulfinate (CID 142885952) is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 1-methylimidazole-4-sulfinate.

What is the SMILES notation for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 1-methylimidazole-4-sulfinate?

The canonical SMILES for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 1-methylimidazole-4-sulfinate is Cn1cnc(S(=O)Oc2c3c(c(OC(c4ccccc4)c4ccccc4)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)c1.

What is the InChIKey of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 1-methylimidazole-4-sulfinate?

The InChIKey is LOZYGNKVCFXUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27FN4O4S/c1-39-21-29(38-22-39)45(42)44-33-27-13-8-18-37-31(27)34(43-32(24-9-4-2-5-10-24)25-11-6-3-7-12-25)30-28(33)20-40(35(30)41)19-23-14-16-26(36)17-15-23/h2-18,21-22,32H,19-20H2,1H3.

What are the key properties of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 1-methylimidazole-4-sulfinate?

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 1-methylimidazole-4-sulfinate has a molecular weight of 618.69 g/mol, XLogP of 6.53, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 1-methylimidazole-4-sulfinate is sourced from PubChem (CID 142885952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).