6-[(E)-2-[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethenyl]pyridine-2-carbonitrile

C22H12ClFN4O — CID 18363004

IUPAC6-[(E)-2-[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethenyl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1
InChIInChI=1S/C22H12ClFN4O/c23-18-6-1-2-7-20(18)28-21(11-9-15-4-3-5-16(13-25)26-15)27-19-10-8-14(24)12-17(19)22(28)29/h1-12H/b11-9+
InChIKeyMXIBUZKZFANSJO-PKNBQFBNSA-N
MW402.82 g/mol
LogP4.62
Rot. Bonds3

About 6-[(E)-2-[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethenyl]pyridine-2-carbonitrile

6-[(E)-2-[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethenyl]pyridine-2-carbonitrile (PubChem CID 18363004) has the molecular formula C22H12ClFN4O and a molecular weight of 402.82 g/mol. Its IUPAC name is 6-[(E)-2-[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(E)-2-[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethenyl]pyridine-2-carbonitrile
PubChem CID18363004
Molecular FormulaC22H12ClFN4O
Molecular Weight402.82 g/mol
Exact Mass402.07
IUPAC Name6-[(E)-2-[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethenyl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1
InChIInChI=1S/C22H12ClFN4O/c23-18-6-1-2-7-20(18)28-21(11-9-15-4-3-5-16(13-25)26-15)27-19-10-8-14(24)12-17(19)22(28)29/h1-12H/b11-9+
InChIKeyMXIBUZKZFANSJO-PKNBQFBNSA-N
XLogP4.62
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.82
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[(E)-2-[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethenyl]pyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethenyl]pyridine-2-carbonitrile?
The IUPAC name of 6-[(E)-2-[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethenyl]pyridine-2-carbonitrile (CID 18363004) is 6-[(E)-2-[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[(E)-2-[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethenyl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[(E)-2-[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethenyl]pyridine-2-carbonitrile is N#Cc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1.
What is the InChIKey of 6-[(E)-2-[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethenyl]pyridine-2-carbonitrile?
The InChIKey is MXIBUZKZFANSJO-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H12ClFN4O/c23-18-6-1-2-7-20(18)28-21(11-9-15-4-3-5-16(13-25)26-15)27-19-10-8-14(24)12-17(19)22(28)29/h1-12H/b11-9+.
What are the key properties of 6-[(E)-2-[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethenyl]pyridine-2-carbonitrile?
6-[(E)-2-[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethenyl]pyridine-2-carbonitrile has a molecular weight of 402.82 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 18363004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).