1,4,5-tri(propan-2-yl)-2H-azepin-7-one

C15H25NO — CID 167628635

IUPAC1,4,5-tri(propan-2-yl)-2H-azepin-7-one
SMILESCC(C)C1=CCN(C(C)C)C(=O)C=C1C(C)C
InChIInChI=1S/C15H25NO/c1-10(2)13-7-8-16(12(5)6)15(17)9-14(13)11(3)4/h7,9-12H,8H2,1-6H3
InChIKeyXMHBNBFBDHRFHU-UHFFFAOYSA-N
MW235.37 g/mol
LogP3.40
Rot. Bonds3

About 1,4,5-tri(propan-2-yl)-2H-azepin-7-one

1,4,5-tri(propan-2-yl)-2H-azepin-7-one (PubChem CID 167628635) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 1,4,5-tri(propan-2-yl)-2H-azepin-7-one.

Molecular Properties

Compound Name1,4,5-tri(propan-2-yl)-2H-azepin-7-one
PubChem CID167628635
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name1,4,5-tri(propan-2-yl)-2H-azepin-7-one
SMILESCC(C)C1=CCN(C(C)C)C(=O)C=C1C(C)C
InChIInChI=1S/C15H25NO/c1-10(2)13-7-8-16(12(5)6)15(17)9-14(13)11(3)4/h7,9-12H,8H2,1-6H3
InChIKeyXMHBNBFBDHRFHU-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,4,5-tri(propan-2-yl)-2H-azepin-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

Related Compounds

3,6-di(propan-2-yl)-1,2-dihydropyrimidin-4-one
CID 140891182
1,3-di(propan-2-yl)-1,3-diazinan-2-one;ethane
CID 157428700
1-methyl-3-propan-2-ylimidazolidin-2-one
CID 14177967
ethane;1,3,4-tri(propan-2-yl)-2H-azepin-7-one
CID 162282715
5',5'-dimethyl-8'a-phosphanyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one
CID 153279289
3-methyl-7-propan-2-yl-1,5-dihydrocyclopenta[b]pyridin-2-one
CID 158044028
3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one
CID 58345384
5-tert-butyl-1,6-di(propan-2-yl)-2H-azepin-7-one
CID 164786411
5,6-dimethyl-1-propan-2-yl-2H-pyridine;ethane
CID 161441332
1,3-di(propan-2-yl)-1,3-diazinane-2,4-dione
CID 60644562
1-methylsulfanyl-3-propan-2-ylimidazolidin-2-one
CID 138727578
1-methyl-5-methylidene-3-propan-2-ylpyrrol-2-one
CID 118410127

Frequently Asked Questions

What is the IUPAC name of 1,4,5-tri(propan-2-yl)-2H-azepin-7-one?
The IUPAC name of 1,4,5-tri(propan-2-yl)-2H-azepin-7-one (CID 167628635) is 1,4,5-tri(propan-2-yl)-2H-azepin-7-one.
What is the SMILES notation for 1,4,5-tri(propan-2-yl)-2H-azepin-7-one?
The canonical SMILES for 1,4,5-tri(propan-2-yl)-2H-azepin-7-one is CC(C)C1=CCN(C(C)C)C(=O)C=C1C(C)C.
What is the InChIKey of 1,4,5-tri(propan-2-yl)-2H-azepin-7-one?
The InChIKey is XMHBNBFBDHRFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-10(2)13-7-8-16(12(5)6)15(17)9-14(13)11(3)4/h7,9-12H,8H2,1-6H3.
What are the key properties of 1,4,5-tri(propan-2-yl)-2H-azepin-7-one?
1,4,5-tri(propan-2-yl)-2H-azepin-7-one has a molecular weight of 235.37 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-tri(propan-2-yl)-2H-azepin-7-one is sourced from PubChem (CID 167628635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).