2,3,4,5-tetrahydro-1H-[1,3]diazepino[2,1-b]quinazolin-7-one

C12H13N3O — CID 764475

IUPAC2,3,4,5-tetrahydro-1H-[1,3]diazepino[2,1-b]quinazolin-7-one
SMILESO=c1c2ccccc2nc2n1CCCCN2
InChIInChI=1S/C12H13N3O/c16-11-9-5-1-2-6-10(9)14-12-13-7-3-4-8-15(11)12/h1-2,5-6H,3-4,7-8H2,(H,13,14)
InChIKeyVXLQEGSDBDDJQH-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.60
Rot. Bonds

About 2,3,4,5-tetrahydro-1H-[1,3]diazepino[2,1-b]quinazolin-7-one

2,3,4,5-tetrahydro-1H-[1,3]diazepino[2,1-b]quinazolin-7-one (PubChem CID 764475) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1H-[1,3]diazepino[2,1-b]quinazolin-7-one.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1H-[1,3]diazepino[2,1-b]quinazolin-7-one
PubChem CID764475
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name2,3,4,5-tetrahydro-1H-[1,3]diazepino[2,1-b]quinazolin-7-one
SMILESO=c1c2ccccc2nc2n1CCCCN2
InChIInChI=1S/C12H13N3O/c16-11-9-5-1-2-6-10(9)14-12-13-7-3-4-8-15(11)12/h1-2,5-6H,3-4,7-8H2,(H,13,14)
InChIKeyVXLQEGSDBDDJQH-UHFFFAOYSA-N
XLogP1.60
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,3,4,5-tetrahydro-1H-[1,3]diazepino[2,1-b]quinazolin-7-one 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 2,3,4,5-tetrahydro-1H-[1,3]diazepino[2,1-b]quinazolin-7-one?
The IUPAC name of 2,3,4,5-tetrahydro-1H-[1,3]diazepino[2,1-b]quinazolin-7-one (CID 764475) is 2,3,4,5-tetrahydro-1H-[1,3]diazepino[2,1-b]quinazolin-7-one.
What is the SMILES notation for 2,3,4,5-tetrahydro-1H-[1,3]diazepino[2,1-b]quinazolin-7-one?
The canonical SMILES for 2,3,4,5-tetrahydro-1H-[1,3]diazepino[2,1-b]quinazolin-7-one is O=c1c2ccccc2nc2n1CCCCN2.
What is the InChIKey of 2,3,4,5-tetrahydro-1H-[1,3]diazepino[2,1-b]quinazolin-7-one?
The InChIKey is VXLQEGSDBDDJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c16-11-9-5-1-2-6-10(9)14-12-13-7-3-4-8-15(11)12/h1-2,5-6H,3-4,7-8H2,(H,13,14).
What are the key properties of 2,3,4,5-tetrahydro-1H-[1,3]diazepino[2,1-b]quinazolin-7-one?
2,3,4,5-tetrahydro-1H-[1,3]diazepino[2,1-b]quinazolin-7-one has a molecular weight of 215.26 g/mol, XLogP of 1.60, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1H-[1,3]diazepino[2,1-b]quinazolin-7-one is sourced from PubChem (CID 764475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).