ethane;1,3,4-tri(propan-2-yl)-2H-azepin-7-one

C17H31NO — CID 162282715

IUPACethane;1,3,4-tri(propan-2-yl)-2H-azepin-7-one
SMILESCC.CC(C)C1=C(C(C)C)CN(C(C)C)C(=O)C=C1
InChIInChI=1S/C15H25NO.C2H6/c1-10(2)13-7-8-15(17)16(12(5)6)9-14(13)11(3)4;1-2/h7-8,10-12H,9H2,1-6H3;1-2H3
InChIKeyFKLOQBADMRHQRY-UHFFFAOYSA-N
MW265.44 g/mol
LogP4.43
Rot. Bonds3

About ethane;1,3,4-tri(propan-2-yl)-2H-azepin-7-one

ethane;1,3,4-tri(propan-2-yl)-2H-azepin-7-one (PubChem CID 162282715) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is ethane;1,3,4-tri(propan-2-yl)-2H-azepin-7-one.

Molecular Properties

Compound Nameethane;1,3,4-tri(propan-2-yl)-2H-azepin-7-one
PubChem CID162282715
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Nameethane;1,3,4-tri(propan-2-yl)-2H-azepin-7-one
SMILESCC.CC(C)C1=C(C(C)C)CN(C(C)C)C(=O)C=C1
InChIInChI=1S/C15H25NO.C2H6/c1-10(2)13-7-8-15(17)16(12(5)6)9-14(13)11(3)4;1-2/h7-8,10-12H,9H2,1-6H3;1-2H3
InChIKeyFKLOQBADMRHQRY-UHFFFAOYSA-N
XLogP4.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze ethane;1,3,4-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

Frequently Asked Questions

What is the IUPAC name of ethane;1,3,4-tri(propan-2-yl)-2H-azepin-7-one?
The IUPAC name of ethane;1,3,4-tri(propan-2-yl)-2H-azepin-7-one (CID 162282715) is ethane;1,3,4-tri(propan-2-yl)-2H-azepin-7-one.
What is the SMILES notation for ethane;1,3,4-tri(propan-2-yl)-2H-azepin-7-one?
The canonical SMILES for ethane;1,3,4-tri(propan-2-yl)-2H-azepin-7-one is CC.CC(C)C1=C(C(C)C)CN(C(C)C)C(=O)C=C1.
What is the InChIKey of ethane;1,3,4-tri(propan-2-yl)-2H-azepin-7-one?
The InChIKey is FKLOQBADMRHQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO.C2H6/c1-10(2)13-7-8-15(17)16(12(5)6)9-14(13)11(3)4;1-2/h7-8,10-12H,9H2,1-6H3;1-2H3.
What are the key properties of ethane;1,3,4-tri(propan-2-yl)-2H-azepin-7-one?
ethane;1,3,4-tri(propan-2-yl)-2H-azepin-7-one has a molecular weight of 265.44 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,3,4-tri(propan-2-yl)-2H-azepin-7-one is sourced from PubChem (CID 162282715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).