(2S,10aS)-2-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one

C11H19NO — CID 162403326

IUPAC(2S,10aS)-2-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one
SMILESC[C@H]1CCN2CCCC(=O)C[C@@H]2C1
InChIInChI=1S/C11H19NO/c1-9-4-6-12-5-2-3-11(13)8-10(12)7-9/h9-10H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyXZKXKEGSNHQEPC-UWVGGRQHSA-N
MW181.28 g/mol
LogP1.84
Rot. Bonds

About (2S,10aS)-2-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one

(2S,10aS)-2-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one (PubChem CID 162403326) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (2S,10aS)-2-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one.

Molecular Properties

Compound Name(2S,10aS)-2-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one
PubChem CID162403326
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(2S,10aS)-2-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one
SMILESC[C@H]1CCN2CCCC(=O)C[C@@H]2C1
InChIInChI=1S/C11H19NO/c1-9-4-6-12-5-2-3-11(13)8-10(12)7-9/h9-10H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyXZKXKEGSNHQEPC-UWVGGRQHSA-N
XLogP1.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,8-Dimethyl-8-azabicyclo[3.2.1]octan-3-one
CID 54521676
2-(1-Piperidinylmethyl)cycloheptanone
CID 2829711
(1R,2R,5S)-8-(3-fluoropropyl)-2-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 67209139
1-(8-Methyl-8-azabicyclo[3.2.1]octan-2-yl)ethanone
CID 18995706
3,4,6,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-2-one
CID 82652778
2beta-Propanoyl tropane
CID 129712120
(4R,10aS)-4-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one
CID 162403640
10-Methyl-4-(trifluoromethyl)-10-azabicyclo[4.3.1]decan-3-one
CID 171937000
6-Fluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)hexan-1-one
CID 171938014
5-Fluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one
CID 171938694
10-Methyl-10-azatricyclo[4.3.1.12,5]undecan-8-one
CID 282260
2-(1-Piperidinylmethyl)cycloheptanone hydrochloride
CID 2829710

Frequently Asked Questions

What is the IUPAC name of (2S,10aS)-2-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one?
The IUPAC name of (2S,10aS)-2-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one (CID 162403326) is (2S,10aS)-2-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one.
What is the SMILES notation for (2S,10aS)-2-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one?
The canonical SMILES for (2S,10aS)-2-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one is C[C@H]1CCN2CCCC(=O)C[C@@H]2C1.
What is the InChIKey of (2S,10aS)-2-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one?
The InChIKey is XZKXKEGSNHQEPC-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H19NO/c1-9-4-6-12-5-2-3-11(13)8-10(12)7-9/h9-10H,2-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of (2S,10aS)-2-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one?
(2S,10aS)-2-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one has a molecular weight of 181.28 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10aS)-2-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one is sourced from PubChem (CID 162403326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).