3-propan-2-yl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-4-one

C13H23NO — CID 22972607

IUPAC3-propan-2-yl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-4-one
SMILESCC(C)C1CCC2CCCCCN2C1=O
InChIInChI=1S/C13H23NO/c1-10(2)12-8-7-11-6-4-3-5-9-14(11)13(12)15/h10-12H,3-9H2,1-2H3
InChIKeyJNSHPWGYNUEPHL-UHFFFAOYSA-N
MW209.33 g/mol
LogP2.82
Rot. Bonds1

About 3-propan-2-yl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-4-one

3-propan-2-yl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-4-one (PubChem CID 22972607) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 3-propan-2-yl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name3-propan-2-yl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-4-one
PubChem CID22972607
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name3-propan-2-yl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-4-one
SMILESCC(C)C1CCC2CCCCCN2C1=O
InChIInChI=1S/C13H23NO/c1-10(2)12-8-7-11-6-4-3-5-9-14(11)13(12)15/h10-12H,3-9H2,1-2H3
InChIKeyJNSHPWGYNUEPHL-UHFFFAOYSA-N
XLogP2.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-propan-2-yl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-4-one with MolForge

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Launch Full Analysis

Related Compounds

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7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one
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1-azabicyclo[5.5.0]dodecan-2-one
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CID 79932805
2-cyclohexyl-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79931975
(3S)-3-bromo-1-cyclohexylpyrrolidin-2-one
CID 124508773
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CID 117273495
3-butan-2-yl-1-cycloheptyl-1,4-diazepane-2,5-dione
CID 64959828
1-cyclohexyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
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1-cycloheptyl-4-methyl-3-(methylamino)azepan-2-one
CID 22984790

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-4-one?
The IUPAC name of 3-propan-2-yl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-4-one (CID 22972607) is 3-propan-2-yl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-4-one.
What is the SMILES notation for 3-propan-2-yl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-4-one?
The canonical SMILES for 3-propan-2-yl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-4-one is CC(C)C1CCC2CCCCCN2C1=O.
What is the InChIKey of 3-propan-2-yl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-4-one?
The InChIKey is JNSHPWGYNUEPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-10(2)12-8-7-11-6-4-3-5-9-14(11)13(12)15/h10-12H,3-9H2,1-2H3.
What are the key properties of 3-propan-2-yl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-4-one?
3-propan-2-yl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-4-one has a molecular weight of 209.33 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-4-one is sourced from PubChem (CID 22972607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).