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

C37H31FN4O6 — CID 89291053

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

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-ethyl-N-(2-oxoethylcarbamoyl)carbamate (PubChem CID 89291053) has the molecular formula C37H31FN4O6 and a molecular weight of 646.68 g/mol. Its IUPAC name is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-ethyl-N-(2-oxoethylcarbamoyl)carbamate.

Molecular Properties

• Compound Name: [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-ethyl-N-(2-oxoethylcarbamoyl)carbamate
• PubChem CID: 89291053
• Molecular Formula: C37H31FN4O6
• Molecular Weight: 646.68 g/mol
• Exact Mass: 646.22
• IUPAC Name: [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-ethyl-N-(2-oxoethylcarbamoyl)carbamate
• SMILES: CCN(C(=O)NCC=O)C(=O)Oc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
• InChI: InChI=1S/C37H31FN4O6/c1-2-42(36(45)40-20-21-43)37(46)48-33-28-14-9-19-39-31(28)34(47-32(25-10-5-3-6-11-25)26-12-7-4-8-13-26)30-29(33)23-41(35(30)44)22-24-15-17-27(38)18-16-24/h3-19,21,32H,2,20,22-23H2,1H3,(H,40,45)
• InChIKey: DVBFRAIFBTXBPF-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 118.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.68
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-ethyl-N-(2-oxoethylcarbamoyl)carbamate?

The IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-ethyl-N-(2-oxoethylcarbamoyl)carbamate (CID 89291053) is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-ethyl-N-(2-oxoethylcarbamoyl)carbamate.

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

The canonical SMILES for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-ethyl-N-(2-oxoethylcarbamoyl)carbamate is CCN(C(=O)NCC=O)C(=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-ethyl-N-(2-oxoethylcarbamoyl)carbamate?

The InChIKey is DVBFRAIFBTXBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31FN4O6/c1-2-42(36(45)40-20-21-43)37(46)48-33-28-14-9-19-39-31(28)34(47-32(25-10-5-3-6-11-25)26-12-7-4-8-13-26)30-29(33)23-41(35(30)44)22-24-15-17-27(38)18-16-24/h3-19,21,32H,2,20,22-23H2,1H3,(H,40,45).

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

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-ethyl-N-(2-oxoethylcarbamoyl)carbamate has a molecular weight of 646.68 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 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] N-ethyl-N-(2-oxoethylcarbamoyl)carbamate is sourced from PubChem (CID 89291053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).