1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one

C9H12N2O — CID 83668111

IUPAC1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one
SMILESO=c1ccc2c([nH]1)CNCCC2
InChIInChI=1S/C9H12N2O/c12-9-4-3-7-2-1-5-10-6-8(7)11-9/h3-4,10H,1-2,5-6H2,(H,11,12)
InChIKeyDTVFLFRXICELEJ-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.41
Rot. Bonds

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

1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one (PubChem CID 83668111) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one.

Molecular Properties

Compound Name1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one
PubChem CID83668111
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one
SMILESO=c1ccc2c([nH]1)CNCCC2
InChIInChI=1S/C9H12N2O/c12-9-4-3-7-2-1-5-10-6-8(7)11-9/h3-4,10H,1-2,5-6H2,(H,11,12)
InChIKeyDTVFLFRXICELEJ-UHFFFAOYSA-N
XLogP0.41
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one?
The IUPAC name of 1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one (CID 83668111) is 1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one.
What is the SMILES notation for 1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one?
The canonical SMILES for 1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one is O=c1ccc2c([nH]1)CNCCC2.
What is the InChIKey of 1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one?
The InChIKey is DTVFLFRXICELEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c12-9-4-3-7-2-1-5-10-6-8(7)11-9/h3-4,10H,1-2,5-6H2,(H,11,12).
What are the key properties of 1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one?
1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one has a molecular weight of 164.21 g/mol, XLogP of 0.41, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6,7,8,9-hexahydropyrido[2,3-c]azepin-2-one is sourced from PubChem (CID 83668111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).