3-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]benzonitrile

C22H14ClFN4O — CID 10216225

IUPAC3-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]benzonitrile
SMILESN#Cc1cccc(NCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)c1
InChIInChI=1S/C22H14ClFN4O/c23-18-6-1-2-7-20(18)28-21(13-26-16-5-3-4-14(10-16)12-25)27-19-9-8-15(24)11-17(19)22(28)29/h1-11,26H,13H2
InChIKeyWGYQLHXWZFRDKB-UHFFFAOYSA-N
MW404.83 g/mol
LogP4.66
Rot. Bonds4

About 3-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]benzonitrile

3-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]benzonitrile (PubChem CID 10216225) has the molecular formula C22H14ClFN4O and a molecular weight of 404.83 g/mol. Its IUPAC name is 3-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name3-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]benzonitrile
PubChem CID10216225
Molecular FormulaC22H14ClFN4O
Molecular Weight404.83 g/mol
Exact Mass404.08
IUPAC Name3-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]benzonitrile
SMILESN#Cc1cccc(NCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)c1
InChIInChI=1S/C22H14ClFN4O/c23-18-6-1-2-7-20(18)28-21(13-26-16-5-3-4-14(10-16)12-25)27-19-9-8-15(24)11-17(19)22(28)29/h1-11,26H,13H2
InChIKeyWGYQLHXWZFRDKB-UHFFFAOYSA-N
XLogP4.66
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]benzonitrile?
The IUPAC name of 3-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]benzonitrile (CID 10216225) is 3-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]benzonitrile.
What is the SMILES notation for 3-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]benzonitrile?
The canonical SMILES for 3-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]benzonitrile is N#Cc1cccc(NCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)c1.
What is the InChIKey of 3-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]benzonitrile?
The InChIKey is WGYQLHXWZFRDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN4O/c23-18-6-1-2-7-20(18)28-21(13-26-16-5-3-4-14(10-16)12-25)27-19-9-8-15(24)11-17(19)22(28)29/h1-11,26H,13H2.
What are the key properties of 3-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]benzonitrile?
3-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]benzonitrile has a molecular weight of 404.83 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]benzonitrile is sourced from PubChem (CID 10216225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).