[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate

C65H47F5N4O9S — CID 161009202

About [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate (PubChem CID 161009202) has the molecular formula C65H47F5N4O9S and a molecular weight of 1155.17 g/mol. Its IUPAC name is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate.

Molecular Properties

• Compound Name: [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate
• PubChem CID: 161009202
• Molecular Formula: C65H47F5N4O9S
• Molecular Weight: 1155.17 g/mol
• Exact Mass: 1154.30
• IUPAC Name: [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate
• SMILES: COC(=O)c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.O=C1c2c(c(OS(=O)(=O)C(F)(F)F)c3cccnc3c2OC(c2ccccc2)c2ccccc2)CN1Cc1ccc(F)cc1
• InChI: InChI=1S/C33H25FN2O4.C32H22F4N2O5S/c1-39-33(38)27-25-13-8-18-35-29(25)31(40-30(22-9-4-2-5-10-22)23-11-6-3-7-12-23)28-26(27)20-36(32(28)37)19-21-14-16-24(34)17-15-21;33-23-15-13-20(14-16-23)18-38-19-25-26(31(38)39)30(42-28(21-8-3-1-4-9-21)22-10-5-2-6-11-22)27-24(12-7-17-37-27)29(25)43-44(40,41)32(34,35)36/h2-18,30H,19-20H2,1H3;1-17,28H,18-19H2
• InChIKey: TWXIUWHOXVYTKU-UHFFFAOYSA-N
• XLogP: 13.41
• TPSA: 154.53 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.17
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', '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] trifluoromethanesulfonate;methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate?

The IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate (CID 161009202) is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate.

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

The canonical SMILES for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate is COC(=O)c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.O=C1c2c(c(OS(=O)(=O)C(F)(F)F)c3cccnc3c2OC(c2ccccc2)c2ccccc2)CN1Cc1ccc(F)cc1.

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

The InChIKey is TWXIUWHOXVYTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FN2O4.C32H22F4N2O5S/c1-39-33(38)27-25-13-8-18-35-29(25)31(40-30(22-9-4-2-5-10-22)23-11-6-3-7-12-23)28-26(27)20-36(32(28)37)19-21-14-16-24(34)17-15-21;33-23-15-13-20(14-16-23)18-38-19-25-26(31(38)39)30(42-28(21-8-3-1-4-9-21)22-10-5-2-6-11-22)27-24(12-7-17-37-27)29(25)43-44(40,41)32(34,35)36/h2-18,30H,19-20H2,1H3;1-17,28H,18-19H2.

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

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate has a molecular weight of 1155.17 g/mol, XLogP of 13.41, 15 rotatable bonds, 0 hydrogen bond donors, and 11 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] trifluoromethanesulfonate;methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate is sourced from PubChem (CID 161009202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).