[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(2-formamidoethyl)carbamate

C35H29FN4O5 — CID 143148988

About [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(2-formamidoethyl)carbamate

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(2-formamidoethyl)carbamate (PubChem CID 143148988) has the molecular formula C35H29FN4O5 and a molecular weight of 604.64 g/mol. Its IUPAC name is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(2-formamidoethyl)carbamate.

Molecular Properties

• Compound Name: [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(2-formamidoethyl)carbamate
• PubChem CID: 143148988
• Molecular Formula: C35H29FN4O5
• Molecular Weight: 604.64 g/mol
• Exact Mass: 604.21
• IUPAC Name: [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(2-formamidoethyl)carbamate
• SMILES: O=CNCCNC(=O)Oc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
• InChI: InChI=1S/C35H29FN4O5/c36-26-15-13-23(14-16-26)20-40-21-28-29(34(40)42)33(44-31(24-8-3-1-4-9-24)25-10-5-2-6-11-25)30-27(12-7-17-38-30)32(28)45-35(43)39-19-18-37-22-41/h1-17,22,31H,18-21H2,(H,37,41)(H,39,43)
• InChIKey: QAZKSWIFSNWQFE-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.64
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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] N-(2-formamidoethyl)carbamate?

The IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(2-formamidoethyl)carbamate (CID 143148988) is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(2-formamidoethyl)carbamate.

What is the SMILES notation for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(2-formamidoethyl)carbamate?

The canonical SMILES for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(2-formamidoethyl)carbamate is O=CNCCNC(=O)Oc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.

What is the InChIKey of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(2-formamidoethyl)carbamate?

The InChIKey is QAZKSWIFSNWQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29FN4O5/c36-26-15-13-23(14-16-26)20-40-21-28-29(34(40)42)33(44-31(24-8-3-1-4-9-24)25-10-5-2-6-11-25)30-27(12-7-17-38-30)32(28)45-35(43)39-19-18-37-22-41/h1-17,22,31H,18-21H2,(H,37,41)(H,39,43).

What are the key properties of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(2-formamidoethyl)carbamate?

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(2-formamidoethyl)carbamate has a molecular weight of 604.64 g/mol, XLogP of 5.53, 11 rotatable bonds, 2 hydrogen bond donors, and 6 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] N-(2-formamidoethyl)carbamate is sourced from PubChem (CID 143148988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).