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

C23H22FN3O4 — CID 58929011

IUPAC[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C23H22FN3O4/c1-3-26(4-2)23(30)31-21-16-6-5-11-25-19(16)20(28)18-17(21)13-27(22(18)29)12-14-7-9-15(24)10-8-14/h5-11,28H,3-4,12-13H2,1-2H3
InChIKeyBMTNRATWGSXDCM-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.08
Rot. Bonds5

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

[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate (PubChem CID 58929011) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate
PubChem CID58929011
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C23H22FN3O4/c1-3-26(4-2)23(30)31-21-16-6-5-11-25-19(16)20(28)18-17(21)13-27(22(18)29)12-14-7-9-15(24)10-8-14/h5-11,28H,3-4,12-13H2,1-2H3
InChIKeyBMTNRATWGSXDCM-UHFFFAOYSA-N
XLogP4.08
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate?
The IUPAC name of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate (CID 58929011) is [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.
What is the InChIKey of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate?
The InChIKey is BMTNRATWGSXDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4/c1-3-26(4-2)23(30)31-21-16-6-5-11-25-19(16)20(28)18-17(21)13-27(22(18)29)12-14-7-9-15(24)10-8-14/h5-11,28H,3-4,12-13H2,1-2H3.
What are the key properties of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate?
[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate has a molecular weight of 423.44 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 58929011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).