9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one;1-(bromomethyl)-4-ethylcyclohexane

C41H42BrFN2O3 — CID 91534846

About 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one;1-(bromomethyl)-4-ethylcyclohexane

9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one;1-(bromomethyl)-4-ethylcyclohexane (PubChem CID 91534846) has the molecular formula C41H42BrFN2O3 and a molecular weight of 709.70 g/mol. Its IUPAC name is 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one;1-(bromomethyl)-4-ethylcyclohexane.

Molecular Properties

• Compound Name: 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one;1-(bromomethyl)-4-ethylcyclohexane
• PubChem CID: 91534846
• Molecular Formula: C41H42BrFN2O3
• Molecular Weight: 709.70 g/mol
• Exact Mass: 708.24
• IUPAC Name: 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one;1-(bromomethyl)-4-ethylcyclohexane
• SMILES: CCC1CCC(CBr)CC1.O=C1c2c(c(CO)c3cccnc3c2OC(c2ccccc2)c2ccccc2)CN1Cc1ccc(F)cc1
• InChI: InChI=1S/C32H25FN2O3.C9H17Br/c33-24-15-13-21(14-16-24)18-35-19-26-27(20-36)25-12-7-17-34-29(25)31(28(26)32(35)37)38-30(22-8-3-1-4-9-22)23-10-5-2-6-11-23;1-2-8-3-5-9(7-10)6-4-8/h1-17,30,36H,18-20H2;8-9H,2-7H2,1H3
• InChIKey: LJGHWLBVSIHDDR-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.70
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one;1-(bromomethyl)-4-ethylcyclohexane?

The IUPAC name of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one;1-(bromomethyl)-4-ethylcyclohexane (CID 91534846) is 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one;1-(bromomethyl)-4-ethylcyclohexane.

What is the SMILES notation for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one;1-(bromomethyl)-4-ethylcyclohexane?

The canonical SMILES for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one;1-(bromomethyl)-4-ethylcyclohexane is CCC1CCC(CBr)CC1.O=C1c2c(c(CO)c3cccnc3c2OC(c2ccccc2)c2ccccc2)CN1Cc1ccc(F)cc1.

What is the InChIKey of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one;1-(bromomethyl)-4-ethylcyclohexane?

The InChIKey is LJGHWLBVSIHDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN2O3.C9H17Br/c33-24-15-13-21(14-16-24)18-35-19-26-27(20-36)25-12-7-17-34-29(25)31(28(26)32(35)37)38-30(22-8-3-1-4-9-22)23-10-5-2-6-11-23;1-2-8-3-5-9(7-10)6-4-8/h1-17,30,36H,18-20H2;8-9H,2-7H2,1H3.

What are the key properties of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one;1-(bromomethyl)-4-ethylcyclohexane?

9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one;1-(bromomethyl)-4-ethylcyclohexane has a molecular weight of 709.70 g/mol, XLogP of 9.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one;1-(bromomethyl)-4-ethylcyclohexane is sourced from PubChem (CID 91534846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).