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

C41H32F4N2O7S — CID 58000065

IUPAC[9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate
SMILESCOc1ccc(CN2Cc3c(c(OC(c4ccccc4)c4ccccc4)c4ncc(Cc5ccc(F)cc5)cc4c3OS(=O)(=O)C(F)(F)F)C2=O)c(OC)c1
InChIInChI=1S/C41H32F4N2O7S/c1-51-31-18-15-29(34(21-31)52-2)23-47-24-33-35(40(47)48)39(53-37(27-9-5-3-6-10-27)28-11-7-4-8-12-28)36-32(38(33)54-55(49,50)41(43,44)45)20-26(22-46-36)19-25-13-16-30(42)17-14-25/h3-18,20-22,37H,19,23-24H2,1-2H3
InChIKeyZGWGNWNUZVJDRS-UHFFFAOYSA-N
MW772.77 g/mol
LogP8.53
Rot. Bonds12

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

[9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate (PubChem CID 58000065) has the molecular formula C41H32F4N2O7S and a molecular weight of 772.77 g/mol. Its IUPAC name is [9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate
PubChem CID58000065
Molecular FormulaC41H32F4N2O7S
Molecular Weight772.77 g/mol
Exact Mass772.19
IUPAC Name[9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate
SMILESCOc1ccc(CN2Cc3c(c(OC(c4ccccc4)c4ccccc4)c4ncc(Cc5ccc(F)cc5)cc4c3OS(=O)(=O)C(F)(F)F)C2=O)c(OC)c1
InChIInChI=1S/C41H32F4N2O7S/c1-51-31-18-15-29(34(21-31)52-2)23-47-24-33-35(40(47)48)39(53-37(27-9-5-3-6-10-27)28-11-7-4-8-12-28)36-32(38(33)54-55(49,50)41(43,44)45)20-26(22-46-36)19-25-13-16-30(42)17-14-25/h3-18,20-22,37H,19,23-24H2,1-2H3
InChIKeyZGWGNWNUZVJDRS-UHFFFAOYSA-N
XLogP8.53
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.77
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate?
The IUPAC name of [9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate (CID 58000065) is [9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate is COc1ccc(CN2Cc3c(c(OC(c4ccccc4)c4ccccc4)c4ncc(Cc5ccc(F)cc5)cc4c3OS(=O)(=O)C(F)(F)F)C2=O)c(OC)c1.
What is the InChIKey of [9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate?
The InChIKey is ZGWGNWNUZVJDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32F4N2O7S/c1-51-31-18-15-29(34(21-31)52-2)23-47-24-33-35(40(47)48)39(53-37(27-9-5-3-6-10-27)28-11-7-4-8-12-28)36-32(38(33)54-55(49,50)41(43,44)45)20-26(22-46-36)19-25-13-16-30(42)17-14-25/h3-18,20-22,37H,19,23-24H2,1-2H3.
What are the key properties of [9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate?
[9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate has a molecular weight of 772.77 g/mol, XLogP of 8.53, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58000065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).