1,2,3,4,4a,5,6,7,8,9a-decahydropyrido[2,3-c]azepin-9-one

C9H16N2O — CID 165457744

IUPAC1,2,3,4,4a,5,6,7,8,9a-decahydropyrido[2,3-c]azepin-9-one
SMILESO=C1NCCCC2CCCNC12
InChIInChI=1S/C9H16N2O/c12-9-8-7(3-1-5-10-8)4-2-6-11-9/h7-8,10H,1-6H2,(H,11,12)
InChIKeyFDDUZOHWQSGEQR-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.26
Rot. Bonds

About 1,2,3,4,4a,5,6,7,8,9a-decahydropyrido[2,3-c]azepin-9-one

1,2,3,4,4a,5,6,7,8,9a-decahydropyrido[2,3-c]azepin-9-one (PubChem CID 165457744) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,9a-decahydropyrido[2,3-c]azepin-9-one.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,9a-decahydropyrido[2,3-c]azepin-9-one
PubChem CID165457744
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1,2,3,4,4a,5,6,7,8,9a-decahydropyrido[2,3-c]azepin-9-one
SMILESO=C1NCCCC2CCCNC12
InChIInChI=1S/C9H16N2O/c12-9-8-7(3-1-5-10-8)4-2-6-11-9/h7-8,10H,1-6H2,(H,11,12)
InChIKeyFDDUZOHWQSGEQR-UHFFFAOYSA-N
XLogP0.26
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,9a-decahydropyrido[2,3-c]azepin-9-one?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,9a-decahydropyrido[2,3-c]azepin-9-one (CID 165457744) is 1,2,3,4,4a,5,6,7,8,9a-decahydropyrido[2,3-c]azepin-9-one.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,9a-decahydropyrido[2,3-c]azepin-9-one?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,9a-decahydropyrido[2,3-c]azepin-9-one is O=C1NCCCC2CCCNC12.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,9a-decahydropyrido[2,3-c]azepin-9-one?
The InChIKey is FDDUZOHWQSGEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c12-9-8-7(3-1-5-10-8)4-2-6-11-9/h7-8,10H,1-6H2,(H,11,12).
What are the key properties of 1,2,3,4,4a,5,6,7,8,9a-decahydropyrido[2,3-c]azepin-9-one?
1,2,3,4,4a,5,6,7,8,9a-decahydropyrido[2,3-c]azepin-9-one has a molecular weight of 168.24 g/mol, XLogP of 0.26, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,9a-decahydropyrido[2,3-c]azepin-9-one is sourced from PubChem (CID 165457744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).