1,2,3,6,7,8-hexahydropyrido[3,4-b]azepin-9-one

C9H12N2O — CID 138464387

IUPAC1,2,3,6,7,8-hexahydropyrido[3,4-b]azepin-9-one
SMILESO=C1NCCC2=C1NCCC=C2
InChIInChI=1S/C9H12N2O/c12-9-8-7(4-6-11-9)3-1-2-5-10-8/h1,3,10H,2,4-6H2,(H,11,12)
InChIKeyDISZFQUDLTVZQF-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.31
Rot. Bonds

About 1,2,3,6,7,8-hexahydropyrido[3,4-b]azepin-9-one

1,2,3,6,7,8-hexahydropyrido[3,4-b]azepin-9-one (PubChem CID 138464387) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 1,2,3,6,7,8-hexahydropyrido[3,4-b]azepin-9-one.

Molecular Properties

Compound Name1,2,3,6,7,8-hexahydropyrido[3,4-b]azepin-9-one
PubChem CID138464387
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name1,2,3,6,7,8-hexahydropyrido[3,4-b]azepin-9-one
SMILESO=C1NCCC2=C1NCCC=C2
InChIInChI=1S/C9H12N2O/c12-9-8-7(4-6-11-9)3-1-2-5-10-8/h1,3,10H,2,4-6H2,(H,11,12)
InChIKeyDISZFQUDLTVZQF-UHFFFAOYSA-N
XLogP0.31
TPSA41.13 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 ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,6,7,8-hexahydropyrido[3,4-b]azepin-9-one?
The IUPAC name of 1,2,3,6,7,8-hexahydropyrido[3,4-b]azepin-9-one (CID 138464387) is 1,2,3,6,7,8-hexahydropyrido[3,4-b]azepin-9-one.
What is the SMILES notation for 1,2,3,6,7,8-hexahydropyrido[3,4-b]azepin-9-one?
The canonical SMILES for 1,2,3,6,7,8-hexahydropyrido[3,4-b]azepin-9-one is O=C1NCCC2=C1NCCC=C2.
What is the InChIKey of 1,2,3,6,7,8-hexahydropyrido[3,4-b]azepin-9-one?
The InChIKey is DISZFQUDLTVZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c12-9-8-7(4-6-11-9)3-1-2-5-10-8/h1,3,10H,2,4-6H2,(H,11,12).
What are the key properties of 1,2,3,6,7,8-hexahydropyrido[3,4-b]azepin-9-one?
1,2,3,6,7,8-hexahydropyrido[3,4-b]azepin-9-one has a molecular weight of 164.21 g/mol, XLogP of 0.31, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6,7,8-hexahydropyrido[3,4-b]azepin-9-one is sourced from PubChem (CID 138464387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).