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

C32H25FN2O3 — CID 58929050

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESO=C1c2c(c(CO)c3cccnc3c2OC(c2ccccc2)c2ccccc2)CN1Cc1ccc(F)cc1
InChIInChI=1S/C32H25FN2O3/c33-24-15-13-21(14-16-24)18-35-19-26-27(20-36)25-12-7-17-34-29(25)31(28(26)32(35)37)38-30(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-17,30,36H,18-20H2
InChIKeyIYIOTIKGKYKAKK-UHFFFAOYSA-N
MW504.56 g/mol
LogP6.19
Rot. Bonds7

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

9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 58929050) has the molecular formula C32H25FN2O3 and a molecular weight of 504.56 g/mol. Its IUPAC name is 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one.

Molecular Properties

Compound Name9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one
PubChem CID58929050
Molecular FormulaC32H25FN2O3
Molecular Weight504.56 g/mol
Exact Mass504.18
IUPAC Name9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESO=C1c2c(c(CO)c3cccnc3c2OC(c2ccccc2)c2ccccc2)CN1Cc1ccc(F)cc1
InChIInChI=1S/C32H25FN2O3/c33-24-15-13-21(14-16-24)18-35-19-26-27(20-36)25-12-7-17-34-29(25)31(28(26)32(35)37)38-30(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-17,30,36H,18-20H2
InChIKeyIYIOTIKGKYKAKK-UHFFFAOYSA-N
XLogP6.19
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one?
The IUPAC name of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one (CID 58929050) is 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one.
What is the SMILES notation for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one?
The canonical SMILES for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one is O=C1c2c(c(CO)c3cccnc3c2OC(c2ccccc2)c2ccccc2)CN1Cc1ccc(F)cc1.
What is the InChIKey of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one?
The InChIKey is IYIOTIKGKYKAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN2O3/c33-24-15-13-21(14-16-24)18-35-19-26-27(20-36)25-12-7-17-34-29(25)31(28(26)32(35)37)38-30(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-17,30,36H,18-20H2.
What are the key properties of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one?
9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 504.56 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 58929050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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