9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide

C34H28FN3O4 — CID 58652689

About 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide

9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide (PubChem CID 58652689) has the molecular formula C34H28FN3O4 and a molecular weight of 561.61 g/mol. Its IUPAC name is 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
• PubChem CID: 58652689
• Molecular Formula: C34H28FN3O4
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.21
• IUPAC Name: 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
• SMILES: CON(C)C(=O)c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
• InChI: InChI=1S/C34H28FN3O4/c1-37(41-2)33(39)28-26-14-9-19-36-30(26)32(42-31(23-10-5-3-6-11-23)24-12-7-4-8-13-24)29-27(28)21-38(34(29)40)20-22-15-17-25(35)18-16-22/h3-19,31H,20-21H2,1-2H3
• InChIKey: QDSRKMBZXJDABI-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 71.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?

The IUPAC name of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide (CID 58652689) is 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide.

What is the SMILES notation for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?

The canonical SMILES for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide is CON(C)C(=O)c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.

What is the InChIKey of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?

The InChIKey is QDSRKMBZXJDABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28FN3O4/c1-37(41-2)33(39)28-26-14-9-19-36-30(26)32(42-31(23-10-5-3-6-11-23)24-12-7-4-8-13-24)29-27(28)21-38(34(29)40)20-22-15-17-25(35)18-16-22/h3-19,31H,20-21H2,1-2H3.

What are the key properties of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?

9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide has a molecular weight of 561.61 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide is sourced from PubChem (CID 58652689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).