2-(3-methylbutyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one

C14H26N2O — CID 134787940

IUPAC2-(3-methylbutyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
SMILESCC(C)CCN1CCC2CC(=O)NCCC2C1
InChIInChI=1S/C14H26N2O/c1-11(2)4-7-16-8-5-12-9-14(17)15-6-3-13(12)10-16/h11-13H,3-10H2,1-2H3,(H,15,17)
InChIKeyZOXUDUDLOSHDDL-UHFFFAOYSA-N
MW238.37 g/mol
LogP1.88
Rot. Bonds3

About 2-(3-methylbutyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one

2-(3-methylbutyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one (PubChem CID 134787940) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 2-(3-methylbutyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one.

Molecular Properties

Compound Name2-(3-methylbutyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
PubChem CID134787940
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name2-(3-methylbutyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
SMILESCC(C)CCN1CCC2CC(=O)NCCC2C1
InChIInChI=1S/C14H26N2O/c1-11(2)4-7-16-8-5-12-9-14(17)15-6-3-13(12)10-16/h11-13H,3-10H2,1-2H3,(H,15,17)
InChIKeyZOXUDUDLOSHDDL-UHFFFAOYSA-N
XLogP1.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
The IUPAC name of 2-(3-methylbutyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one (CID 134787940) is 2-(3-methylbutyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one.
What is the SMILES notation for 2-(3-methylbutyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
The canonical SMILES for 2-(3-methylbutyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one is CC(C)CCN1CCC2CC(=O)NCCC2C1.
What is the InChIKey of 2-(3-methylbutyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
The InChIKey is ZOXUDUDLOSHDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-11(2)4-7-16-8-5-12-9-14(17)15-6-3-13(12)10-16/h11-13H,3-10H2,1-2H3,(H,15,17).
What are the key properties of 2-(3-methylbutyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
2-(3-methylbutyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one has a molecular weight of 238.37 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one is sourced from PubChem (CID 134787940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).