1H-azepine;2-cyclooctylcyclooctan-1-one

C22H35NO — CID 159297007

IUPAC1H-azepine;2-cyclooctylcyclooctan-1-one
SMILESC1=CC=CNC=C1.O=C1CCCCCCC1C1CCCCCCC1
InChIInChI=1S/C16H28O.C6H7N/c17-16-13-9-5-4-8-12-15(16)14-10-6-2-1-3-7-11-14;1-2-4-6-7-5-3-1/h14-15H,1-13H2;1-7H
InChIKeyLAVUSJTXRJTQGV-UHFFFAOYSA-N
MW329.53 g/mol
LogP6.06
Rot. Bonds1

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

1H-azepine;2-cyclooctylcyclooctan-1-one (PubChem CID 159297007) has the molecular formula C22H35NO and a molecular weight of 329.53 g/mol. Its IUPAC name is 1H-azepine;2-cyclooctylcyclooctan-1-one.

Molecular Properties

Compound Name1H-azepine;2-cyclooctylcyclooctan-1-one
PubChem CID159297007
Molecular FormulaC22H35NO
Molecular Weight329.53 g/mol
Exact Mass329.27
IUPAC Name1H-azepine;2-cyclooctylcyclooctan-1-one
SMILESC1=CC=CNC=C1.O=C1CCCCCCC1C1CCCCCCC1
InChIInChI=1S/C16H28O.C6H7N/c17-16-13-9-5-4-8-12-15(16)14-10-6-2-1-3-7-11-14;1-2-4-6-7-5-3-1/h14-15H,1-13H2;1-7H
InChIKeyLAVUSJTXRJTQGV-UHFFFAOYSA-N
XLogP6.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.53
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-azepine;2-cyclooctylcyclooctan-1-one?
The IUPAC name of 1H-azepine;2-cyclooctylcyclooctan-1-one (CID 159297007) is 1H-azepine;2-cyclooctylcyclooctan-1-one.
What is the SMILES notation for 1H-azepine;2-cyclooctylcyclooctan-1-one?
The canonical SMILES for 1H-azepine;2-cyclooctylcyclooctan-1-one is C1=CC=CNC=C1.O=C1CCCCCCC1C1CCCCCCC1.
What is the InChIKey of 1H-azepine;2-cyclooctylcyclooctan-1-one?
The InChIKey is LAVUSJTXRJTQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O.C6H7N/c17-16-13-9-5-4-8-12-15(16)14-10-6-2-1-3-7-11-14;1-2-4-6-7-5-3-1/h14-15H,1-13H2;1-7H.
What are the key properties of 1H-azepine;2-cyclooctylcyclooctan-1-one?
1H-azepine;2-cyclooctylcyclooctan-1-one has a molecular weight of 329.53 g/mol, XLogP of 6.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine;2-cyclooctylcyclooctan-1-one is sourced from PubChem (CID 159297007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).