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

C34H28FN3O4 — CID 58928840

IUPAC[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C34H28FN3O4/c1-37(2)34(40)42-31-26-14-9-19-36-29(26)32(41-30(23-10-5-3-6-11-23)24-12-7-4-8-13-24)28-27(31)21-38(33(28)39)20-22-15-17-25(35)18-16-22/h3-19,30H,20-21H2,1-2H3
InChIKeyQOUFCJAJGBXCJW-UHFFFAOYSA-N
MW561.61 g/mol
LogP6.76
Rot. Bonds7

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

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate (PubChem CID 58928840) has the molecular formula C34H28FN3O4 and a molecular weight of 561.61 g/mol. Its IUPAC name is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate
PubChem CID58928840
Molecular FormulaC34H28FN3O4
Molecular Weight561.61 g/mol
Exact Mass561.21
IUPAC Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C34H28FN3O4/c1-37(2)34(40)42-31-26-14-9-19-36-29(26)32(41-30(23-10-5-3-6-11-23)24-12-7-4-8-13-24)28-27(31)21-38(33(28)39)20-22-15-17-25(35)18-16-22/h3-19,30H,20-21H2,1-2H3
InChIKeyQOUFCJAJGBXCJW-UHFFFAOYSA-N
XLogP6.76
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.61
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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] N,N-dimethylcarbamate?
The IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate (CID 58928840) is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate?
The canonical SMILES for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.
What is the InChIKey of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate?
The InChIKey is QOUFCJAJGBXCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28FN3O4/c1-37(2)34(40)42-31-26-14-9-19-36-29(26)32(41-30(23-10-5-3-6-11-23)24-12-7-4-8-13-24)28-27(31)21-38(33(28)39)20-22-15-17-25(35)18-16-22/h3-19,30H,20-21H2,1-2H3.
What are the key properties of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate?
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate has a molecular weight of 561.61 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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] N,N-dimethylcarbamate is sourced from PubChem (CID 58928840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).