2-(azepan-1-yl)-1-cycloheptyl-2-methylpropan-1-one

C17H31NO — CID 82931395

IUPAC2-(azepan-1-yl)-1-cycloheptyl-2-methylpropan-1-one
SMILESCC(C)(C(=O)C1CCCCCC1)N1CCCCCC1
InChIInChI=1S/C17H31NO/c1-17(2,18-13-9-5-6-10-14-18)16(19)15-11-7-3-4-8-12-15/h15H,3-14H2,1-2H3
InChIKeyRYZQQEFJPUUJQL-UHFFFAOYSA-N
MW265.44 g/mol
LogP4.18
Rot. Bonds3

About 2-(azepan-1-yl)-1-cycloheptyl-2-methylpropan-1-one

2-(azepan-1-yl)-1-cycloheptyl-2-methylpropan-1-one (PubChem CID 82931395) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-cycloheptyl-2-methylpropan-1-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-cycloheptyl-2-methylpropan-1-one
PubChem CID82931395
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name2-(azepan-1-yl)-1-cycloheptyl-2-methylpropan-1-one
SMILESCC(C)(C(=O)C1CCCCCC1)N1CCCCCC1
InChIInChI=1S/C17H31NO/c1-17(2,18-13-9-5-6-10-14-18)16(19)15-11-7-3-4-8-12-15/h15H,3-14H2,1-2H3
InChIKeyRYZQQEFJPUUJQL-UHFFFAOYSA-N
XLogP4.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-cycloheptyl-2-methylpropan-1-one?
The IUPAC name of 2-(azepan-1-yl)-1-cycloheptyl-2-methylpropan-1-one (CID 82931395) is 2-(azepan-1-yl)-1-cycloheptyl-2-methylpropan-1-one.
What is the SMILES notation for 2-(azepan-1-yl)-1-cycloheptyl-2-methylpropan-1-one?
The canonical SMILES for 2-(azepan-1-yl)-1-cycloheptyl-2-methylpropan-1-one is CC(C)(C(=O)C1CCCCCC1)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-1-cycloheptyl-2-methylpropan-1-one?
The InChIKey is RYZQQEFJPUUJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO/c1-17(2,18-13-9-5-6-10-14-18)16(19)15-11-7-3-4-8-12-15/h15H,3-14H2,1-2H3.
What are the key properties of 2-(azepan-1-yl)-1-cycloheptyl-2-methylpropan-1-one?
2-(azepan-1-yl)-1-cycloheptyl-2-methylpropan-1-one has a molecular weight of 265.44 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-cycloheptyl-2-methylpropan-1-one is sourced from PubChem (CID 82931395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).