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

C36H32FN3O4 — CID 58928817

IUPAC[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C36H32FN3O4/c1-3-39(4-2)36(42)44-33-28-16-11-21-38-31(28)34(43-32(25-12-7-5-8-13-25)26-14-9-6-10-15-26)30-29(33)23-40(35(30)41)22-24-17-19-27(37)20-18-24/h5-21,32H,3-4,22-23H2,1-2H3
InChIKeyAQCALSARSRNOMD-UHFFFAOYSA-N
MW589.67 g/mol
LogP7.54
Rot. Bonds9

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

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate (PubChem CID 58928817) has the molecular formula C36H32FN3O4 and a molecular weight of 589.67 g/mol. Its IUPAC name is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate
PubChem CID58928817
Molecular FormulaC36H32FN3O4
Molecular Weight589.67 g/mol
Exact Mass589.24
IUPAC Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C36H32FN3O4/c1-3-39(4-2)36(42)44-33-28-16-11-21-38-31(28)34(43-32(25-12-7-5-8-13-25)26-14-9-6-10-15-26)30-29(33)23-40(35(30)41)22-24-17-19-27(37)20-18-24/h5-21,32H,3-4,22-23H2,1-2H3
InChIKeyAQCALSARSRNOMD-UHFFFAOYSA-N
XLogP7.54
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.67
LogP ≤ 57.54
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-diethylcarbamate?
The IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate (CID 58928817) is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate is CCN(CC)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-diethylcarbamate?
The InChIKey is AQCALSARSRNOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN3O4/c1-3-39(4-2)36(42)44-33-28-16-11-21-38-31(28)34(43-32(25-12-7-5-8-13-25)26-14-9-6-10-15-26)30-29(33)23-40(35(30)41)22-24-17-19-27(37)20-18-24/h5-21,32H,3-4,22-23H2,1-2H3.
What are the key properties of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate?
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate has a molecular weight of 589.67 g/mol, XLogP of 7.54, 9 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-diethylcarbamate is sourced from PubChem (CID 58928817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).