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

C32H25FN2O3 — CID 91025709

IUPAC9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)pyrrolo[3,4-g]quinolin-8-ol
SMILESOCc1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12
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/h1-17,19,30,36-37H,18,20H2
InChIKeyWNMRPYFANCDKMR-UHFFFAOYSA-N
MW504.56 g/mol
LogP6.74
Rot. Bonds7

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

9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)pyrrolo[3,4-g]quinolin-8-ol (PubChem CID 91025709) 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)pyrrolo[3,4-g]quinolin-8-ol.

Molecular Properties

Compound Name9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)pyrrolo[3,4-g]quinolin-8-ol
PubChem CID91025709
Molecular FormulaC32H25FN2O3
Molecular Weight504.56 g/mol
Exact Mass504.18
IUPAC Name9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)pyrrolo[3,4-g]quinolin-8-ol
SMILESOCc1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12
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/h1-17,19,30,36-37H,18,20H2
InChIKeyWNMRPYFANCDKMR-UHFFFAOYSA-N
XLogP6.74
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-benzhydryloxy-5-(hydroxymethyl)-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol
CID 91384854
9-(2,2-diphenylethyl)-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)pyrrolo[3,4-g]quinolin-8-ol
CID 91047653
tert-butyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]acetate
CID 91322340
methyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]-3-methylbutanoate
CID 91515834
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-acetamido-4-methyl-1,3-thiazole-5-sulfonate
CID 91427804
tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]carbamate
CID 90707826
tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-ethylsulfamoyl]-N-ethylcarbamate
CID 91141357
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate
CID 90871427
7-[(4-fluorophenyl)methyl]-5-methoxypyrrolo[3,4-g]quinoline-8,9-diol
CID 91489906
[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-phenylmethanone
CID 90819307
ethyl (2S)-2-[2-[4-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate
CID 91080512
9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-6H-pyrrolo[3,4-g]quinolin-8-one;1-(bromomethyl)-4-ethylcyclohexane
CID 91534846

Frequently Asked Questions

What is the IUPAC name of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)pyrrolo[3,4-g]quinolin-8-ol?
The IUPAC name of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)pyrrolo[3,4-g]quinolin-8-ol (CID 91025709) is 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)pyrrolo[3,4-g]quinolin-8-ol.
What is the SMILES notation for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)pyrrolo[3,4-g]quinolin-8-ol?
The canonical SMILES for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)pyrrolo[3,4-g]quinolin-8-ol is OCc1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12.
What is the InChIKey of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)pyrrolo[3,4-g]quinolin-8-ol?
The InChIKey is WNMRPYFANCDKMR-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/h1-17,19,30,36-37H,18,20H2.
What are the key properties of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)pyrrolo[3,4-g]quinolin-8-ol?
9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)pyrrolo[3,4-g]quinolin-8-ol has a molecular weight of 504.56 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)pyrrolo[3,4-g]quinolin-8-ol is sourced from PubChem (CID 91025709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).