3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[b]azepin-2-one

C9H15NO — CID 14232075

IUPAC3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[b]azepin-2-one
SMILESO=C1CCCC2CCCC2N1
InChIInChI=1S/C9H15NO/c11-9-6-2-4-7-3-1-5-8(7)10-9/h7-8H,1-6H2,(H,10,11)
InChIKeyCXRKWIQYHMFJMD-UHFFFAOYSA-N
MW153.22 g/mol
LogP1.46
Rot. Bonds

About 3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[b]azepin-2-one

3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[b]azepin-2-one (PubChem CID 14232075) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[b]azepin-2-one.

Molecular Properties

Compound Name3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[b]azepin-2-one
PubChem CID14232075
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[b]azepin-2-one
SMILESO=C1CCCC2CCCC2N1
InChIInChI=1S/C9H15NO/c11-9-6-2-4-7-3-1-5-8(7)10-9/h7-8H,1-6H2,(H,10,11)
InChIKeyCXRKWIQYHMFJMD-UHFFFAOYSA-N
XLogP1.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[b]azepin-2-one?
The IUPAC name of 3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[b]azepin-2-one (CID 14232075) is 3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[b]azepin-2-one.
What is the SMILES notation for 3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[b]azepin-2-one?
The canonical SMILES for 3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[b]azepin-2-one is O=C1CCCC2CCCC2N1.
What is the InChIKey of 3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[b]azepin-2-one?
The InChIKey is CXRKWIQYHMFJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c11-9-6-2-4-7-3-1-5-8(7)10-9/h7-8H,1-6H2,(H,10,11).
What are the key properties of 3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[b]azepin-2-one?
3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[b]azepin-2-one has a molecular weight of 153.22 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[b]azepin-2-one is sourced from PubChem (CID 14232075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).