9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one

C32H25FN2O4 — CID 58928900

IUPAC9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCOc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2O
InChIInChI=1S/C32H25FN2O4/c1-38-29-24-13-8-18-34-27(24)30(39-28(21-9-4-2-5-10-21)22-11-6-3-7-12-22)26-25(29)31(36)35(32(26)37)19-20-14-16-23(33)17-15-20/h2-18,28,31,36H,19H2,1H3
InChIKeyUFXFSQSLCPPPFC-UHFFFAOYSA-N
MW520.56 g/mol
LogP6.20
Rot. Bonds7

About 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one

9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 58928900) has the molecular formula C32H25FN2O4 and a molecular weight of 520.56 g/mol. Its IUPAC name is 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one.

Molecular Properties

Compound Name9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one
PubChem CID58928900
Molecular FormulaC32H25FN2O4
Molecular Weight520.56 g/mol
Exact Mass520.18
IUPAC Name9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCOc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2O
InChIInChI=1S/C32H25FN2O4/c1-38-29-24-13-8-18-34-27(24)30(39-28(21-9-4-2-5-10-21)22-11-6-3-7-12-22)26-25(29)31(36)35(32(26)37)19-20-14-16-23(33)17-15-20/h2-18,28,31,36H,19H2,1H3
InChIKeyUFXFSQSLCPPPFC-UHFFFAOYSA-N
XLogP6.20
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one?
The IUPAC name of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one (CID 58928900) is 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one.
What is the SMILES notation for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one?
The canonical SMILES for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one is COc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2O.
What is the InChIKey of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one?
The InChIKey is UFXFSQSLCPPPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN2O4/c1-38-29-24-13-8-18-34-27(24)30(39-28(21-9-4-2-5-10-21)22-11-6-3-7-12-22)26-25(29)31(36)35(32(26)37)19-20-14-16-23(33)17-15-20/h2-18,28,31,36H,19H2,1H3.
What are the key properties of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one?
9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 520.56 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 58928900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).