4a,5,9,9a-tetrahydropyrido[2,3-b]azepin-8-one

C9H10N2O — CID 69358820

IUPAC4a,5,9,9a-tetrahydropyrido[2,3-b]azepin-8-one
SMILESO=C1C=CCC2C=CC=NC2N1
InChIInChI=1S/C9H10N2O/c12-8-5-1-3-7-4-2-6-10-9(7)11-8/h1-2,4-7,9H,3H2,(H,11,12)
InChIKeyULPXCNWDOOYGOK-UHFFFAOYSA-N
MW162.19 g/mol
LogP0.65
Rot. Bonds

About 4a,5,9,9a-tetrahydropyrido[2,3-b]azepin-8-one

4a,5,9,9a-tetrahydropyrido[2,3-b]azepin-8-one (PubChem CID 69358820) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 4a,5,9,9a-tetrahydropyrido[2,3-b]azepin-8-one.

Molecular Properties

Compound Name4a,5,9,9a-tetrahydropyrido[2,3-b]azepin-8-one
PubChem CID69358820
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name4a,5,9,9a-tetrahydropyrido[2,3-b]azepin-8-one
SMILESO=C1C=CCC2C=CC=NC2N1
InChIInChI=1S/C9H10N2O/c12-8-5-1-3-7-4-2-6-10-9(7)11-8/h1-2,4-7,9H,3H2,(H,11,12)
InChIKeyULPXCNWDOOYGOK-UHFFFAOYSA-N
XLogP0.65
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4a,5,9,9a-tetrahydropyrido[2,3-b]azepin-8-one?
The IUPAC name of 4a,5,9,9a-tetrahydropyrido[2,3-b]azepin-8-one (CID 69358820) is 4a,5,9,9a-tetrahydropyrido[2,3-b]azepin-8-one.
What is the SMILES notation for 4a,5,9,9a-tetrahydropyrido[2,3-b]azepin-8-one?
The canonical SMILES for 4a,5,9,9a-tetrahydropyrido[2,3-b]azepin-8-one is O=C1C=CCC2C=CC=NC2N1.
What is the InChIKey of 4a,5,9,9a-tetrahydropyrido[2,3-b]azepin-8-one?
The InChIKey is ULPXCNWDOOYGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c12-8-5-1-3-7-4-2-6-10-9(7)11-8/h1-2,4-7,9H,3H2,(H,11,12).
What are the key properties of 4a,5,9,9a-tetrahydropyrido[2,3-b]azepin-8-one?
4a,5,9,9a-tetrahydropyrido[2,3-b]azepin-8-one has a molecular weight of 162.19 g/mol, XLogP of 0.65, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5,9,9a-tetrahydropyrido[2,3-b]azepin-8-one is sourced from PubChem (CID 69358820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).