1H-azepine;2-cycloheptylcycloheptan-1-one

C20H31NO — CID 158705482

IUPAC1H-azepine;2-cycloheptylcycloheptan-1-one
SMILESC1=CC=CNC=C1.O=C1CCCCCC1C1CCCCCC1
InChIInChI=1S/C14H24O.C6H7N/c15-14-11-7-3-6-10-13(14)12-8-4-1-2-5-9-12;1-2-4-6-7-5-3-1/h12-13H,1-11H2;1-7H
InChIKeyIIBFBYYOSCVNJY-UHFFFAOYSA-N
MW301.47 g/mol
LogP5.28
Rot. Bonds1

About 1H-azepine;2-cycloheptylcycloheptan-1-one

1H-azepine;2-cycloheptylcycloheptan-1-one (PubChem CID 158705482) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is 1H-azepine;2-cycloheptylcycloheptan-1-one.

Molecular Properties

Compound Name1H-azepine;2-cycloheptylcycloheptan-1-one
PubChem CID158705482
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name1H-azepine;2-cycloheptylcycloheptan-1-one
SMILESC1=CC=CNC=C1.O=C1CCCCCC1C1CCCCCC1
InChIInChI=1S/C14H24O.C6H7N/c15-14-11-7-3-6-10-13(14)12-8-4-1-2-5-9-12;1-2-4-6-7-5-3-1/h12-13H,1-11H2;1-7H
InChIKeyIIBFBYYOSCVNJY-UHFFFAOYSA-N
XLogP5.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.47
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-azepine;2-cycloheptylcycloheptan-1-one?
The IUPAC name of 1H-azepine;2-cycloheptylcycloheptan-1-one (CID 158705482) is 1H-azepine;2-cycloheptylcycloheptan-1-one.
What is the SMILES notation for 1H-azepine;2-cycloheptylcycloheptan-1-one?
The canonical SMILES for 1H-azepine;2-cycloheptylcycloheptan-1-one is C1=CC=CNC=C1.O=C1CCCCCC1C1CCCCCC1.
What is the InChIKey of 1H-azepine;2-cycloheptylcycloheptan-1-one?
The InChIKey is IIBFBYYOSCVNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O.C6H7N/c15-14-11-7-3-6-10-13(14)12-8-4-1-2-5-9-12;1-2-4-6-7-5-3-1/h12-13H,1-11H2;1-7H.
What are the key properties of 1H-azepine;2-cycloheptylcycloheptan-1-one?
1H-azepine;2-cycloheptylcycloheptan-1-one has a molecular weight of 301.47 g/mol, XLogP of 5.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine;2-cycloheptylcycloheptan-1-one is sourced from PubChem (CID 158705482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).