7-[(E)-hex-2-enyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

C16H25N3O — CID 50978557

IUPAC7-[(E)-hex-2-enyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCCC/C=C/CN1CCc2nc(C)n(C)c(=O)c2CC1
InChIInChI=1S/C16H25N3O/c1-4-5-6-7-10-19-11-8-14-15(9-12-19)17-13(2)18(3)16(14)20/h6-7H,4-5,8-12H2,1-3H3/b7-6+
InChIKeyROJPEGBWUPBHIW-VOTSOKGWSA-N
MW275.40 g/mol
LogP1.85
Rot. Bonds4

About 7-[(E)-hex-2-enyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

7-[(E)-hex-2-enyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (PubChem CID 50978557) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 7-[(E)-hex-2-enyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(E)-hex-2-enyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID50978557
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name7-[(E)-hex-2-enyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCCC/C=C/CN1CCc2nc(C)n(C)c(=O)c2CC1
InChIInChI=1S/C16H25N3O/c1-4-5-6-7-10-19-11-8-14-15(9-12-19)17-13(2)18(3)16(14)20/h6-7H,4-5,8-12H2,1-3H3/b7-6+
InChIKeyROJPEGBWUPBHIW-VOTSOKGWSA-N
XLogP1.85
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-[(E)-hex-2-enyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-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 7-[(E)-hex-2-enyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[(E)-hex-2-enyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (CID 50978557) is 7-[(E)-hex-2-enyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[(E)-hex-2-enyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[(E)-hex-2-enyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is CCC/C=C/CN1CCc2nc(C)n(C)c(=O)c2CC1.
What is the InChIKey of 7-[(E)-hex-2-enyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is ROJPEGBWUPBHIW-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H25N3O/c1-4-5-6-7-10-19-11-8-14-15(9-12-19)17-13(2)18(3)16(14)20/h6-7H,4-5,8-12H2,1-3H3/b7-6+.
What are the key properties of 7-[(E)-hex-2-enyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
7-[(E)-hex-2-enyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 275.40 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-hex-2-enyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 50978557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).