1,3,4-tri(propan-2-yl)-3H-azepin-2-one

C15H25NO — CID 162282710

IUPAC1,3,4-tri(propan-2-yl)-3H-azepin-2-one
SMILESCC(C)C1=CC=CN(C(C)C)C(=O)C1C(C)C
InChIInChI=1S/C15H25NO/c1-10(2)13-8-7-9-16(12(5)6)15(17)14(13)11(3)4/h7-12,14H,1-6H3
InChIKeyWDEYGCLBUVTZMD-UHFFFAOYSA-N
MW235.37 g/mol
LogP3.61
Rot. Bonds3

About 1,3,4-tri(propan-2-yl)-3H-azepin-2-one

1,3,4-tri(propan-2-yl)-3H-azepin-2-one (PubChem CID 162282710) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 1,3,4-tri(propan-2-yl)-3H-azepin-2-one.

Molecular Properties

Compound Name1,3,4-tri(propan-2-yl)-3H-azepin-2-one
PubChem CID162282710
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name1,3,4-tri(propan-2-yl)-3H-azepin-2-one
SMILESCC(C)C1=CC=CN(C(C)C)C(=O)C1C(C)C
InChIInChI=1S/C15H25NO/c1-10(2)13-8-7-9-16(12(5)6)15(17)14(13)11(3)4/h7-12,14H,1-6H3
InChIKeyWDEYGCLBUVTZMD-UHFFFAOYSA-N
XLogP3.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,3,4-tri(propan-2-yl)-3H-azepin-2-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 1,3,4-tri(propan-2-yl)-3H-azepin-2-one?
The IUPAC name of 1,3,4-tri(propan-2-yl)-3H-azepin-2-one (CID 162282710) is 1,3,4-tri(propan-2-yl)-3H-azepin-2-one.
What is the SMILES notation for 1,3,4-tri(propan-2-yl)-3H-azepin-2-one?
The canonical SMILES for 1,3,4-tri(propan-2-yl)-3H-azepin-2-one is CC(C)C1=CC=CN(C(C)C)C(=O)C1C(C)C.
What is the InChIKey of 1,3,4-tri(propan-2-yl)-3H-azepin-2-one?
The InChIKey is WDEYGCLBUVTZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-10(2)13-8-7-9-16(12(5)6)15(17)14(13)11(3)4/h7-12,14H,1-6H3.
What are the key properties of 1,3,4-tri(propan-2-yl)-3H-azepin-2-one?
1,3,4-tri(propan-2-yl)-3H-azepin-2-one has a molecular weight of 235.37 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-tri(propan-2-yl)-3H-azepin-2-one is sourced from PubChem (CID 162282710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).