4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine

C16H18N4O — CID 56743274

IUPAC4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1ccc2c(c1)CN(c1ncnc3c1CCNC3)CCO2
InChIInChI=1S/C16H18N4O/c1-2-4-15-12(3-1)10-20(7-8-21-15)16-13-5-6-17-9-14(13)18-11-19-16/h1-4,11,17H,5-10H2
InChIKeyAZZOCYFPVIFKEB-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.52
Rot. Bonds1

About 4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine

4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 56743274) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID56743274
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1ccc2c(c1)CN(c1ncnc3c1CCNC3)CCO2
InChIInChI=1S/C16H18N4O/c1-2-4-15-12(3-1)10-20(7-8-21-15)16-13-5-6-17-9-14(13)18-11-19-16/h1-4,11,17H,5-10H2
InChIKeyAZZOCYFPVIFKEB-UHFFFAOYSA-N
XLogP1.52
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine 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 4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 56743274) is 4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine is c1ccc2c(c1)CN(c1ncnc3c1CCNC3)CCO2.
What is the InChIKey of 4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is AZZOCYFPVIFKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-2-4-15-12(3-1)10-20(7-8-21-15)16-13-5-6-17-9-14(13)18-11-19-16/h1-4,11,17H,5-10H2.
What are the key properties of 4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 282.35 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 56743274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).