3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]benzonitrile

C17H12F2N4O — CID 90235841

IUPAC3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]benzonitrile
SMILESCC(N)c1nc2c(F)ccc(F)c2c(=O)n1-c1cccc(C#N)c1
InChIInChI=1S/C17H12F2N4O/c1-9(21)16-22-15-13(19)6-5-12(18)14(15)17(24)23(16)11-4-2-3-10(7-11)8-20/h2-7,9H,21H2,1H3
InChIKeyBSZQAUZVDXSIBC-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.56
Rot. Bonds2

About 3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]benzonitrile

3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]benzonitrile (PubChem CID 90235841) has the molecular formula C17H12F2N4O and a molecular weight of 326.31 g/mol. Its IUPAC name is 3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]benzonitrile
PubChem CID90235841
Molecular FormulaC17H12F2N4O
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]benzonitrile
SMILESCC(N)c1nc2c(F)ccc(F)c2c(=O)n1-c1cccc(C#N)c1
InChIInChI=1S/C17H12F2N4O/c1-9(21)16-22-15-13(19)6-5-12(18)14(15)17(24)23(16)11-4-2-3-10(7-11)8-20/h2-7,9H,21H2,1H3
InChIKeyBSZQAUZVDXSIBC-UHFFFAOYSA-N
XLogP2.56
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]benzonitrile 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 3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]benzonitrile?
The IUPAC name of 3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]benzonitrile (CID 90235841) is 3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]benzonitrile.
What is the SMILES notation for 3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]benzonitrile?
The canonical SMILES for 3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]benzonitrile is CC(N)c1nc2c(F)ccc(F)c2c(=O)n1-c1cccc(C#N)c1.
What is the InChIKey of 3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]benzonitrile?
The InChIKey is BSZQAUZVDXSIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4O/c1-9(21)16-22-15-13(19)6-5-12(18)14(15)17(24)23(16)11-4-2-3-10(7-11)8-20/h2-7,9H,21H2,1H3.
What are the key properties of 3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]benzonitrile?
3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]benzonitrile has a molecular weight of 326.31 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]benzonitrile is sourced from PubChem (CID 90235841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).