2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrido[1,2-a]pyrimidin-4-one

C18H17N3O — CID 91642906

IUPAC2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(N2CCc3ccccc3CC2)nc2ccccn12
InChIInChI=1S/C18H17N3O/c22-18-13-17(19-16-7-3-4-10-21(16)18)20-11-8-14-5-1-2-6-15(14)9-12-20/h1-7,10,13H,8-9,11-12H2
InChIKeyBFOHEIKEZYKXPS-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.30
Rot. Bonds1

About 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrido[1,2-a]pyrimidin-4-one

2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 91642906) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID91642906
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(N2CCc3ccccc3CC2)nc2ccccn12
InChIInChI=1S/C18H17N3O/c22-18-13-17(19-16-7-3-4-10-21(16)18)20-11-8-14-5-1-2-6-15(14)9-12-20/h1-7,10,13H,8-9,11-12H2
InChIKeyBFOHEIKEZYKXPS-UHFFFAOYSA-N
XLogP2.30
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrido[1,2-a]pyrimidin-4-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-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrido[1,2-a]pyrimidin-4-one (CID 91642906) is 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrido[1,2-a]pyrimidin-4-one is O=c1cc(N2CCc3ccccc3CC2)nc2ccccn12.
What is the InChIKey of 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is BFOHEIKEZYKXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c22-18-13-17(19-16-7-3-4-10-21(16)18)20-11-8-14-5-1-2-6-15(14)9-12-20/h1-7,10,13H,8-9,11-12H2.
What are the key properties of 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrido[1,2-a]pyrimidin-4-one?
2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 291.35 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 91642906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).