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

C11H19NO — CID 162403640

IUPAC(4R,10aS)-4-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one
SMILESC[C@@H]1CCC[C@H]2CC(=O)CCCN21
InChIInChI=1S/C11H19NO/c1-9-4-2-5-10-8-11(13)6-3-7-12(9)10/h9-10H,2-8H2,1H3/t9-,10+/m1/s1
InChIKeySKFUHTZZJQSSST-ZJUUUORDSA-N
MW181.28 g/mol
LogP1.98
Rot. Bonds

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

(4R,10aS)-4-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one (PubChem CID 162403640) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (4R,10aS)-4-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one.

Molecular Properties

Compound Name(4R,10aS)-4-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one
PubChem CID162403640
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(4R,10aS)-4-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one
SMILESC[C@@H]1CCC[C@H]2CC(=O)CCCN21
InChIInChI=1S/C11H19NO/c1-9-4-2-5-10-8-11(13)6-3-7-12(9)10/h9-10H,2-8H2,1H3/t9-,10+/m1/s1
InChIKeySKFUHTZZJQSSST-ZJUUUORDSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,10aS)-4-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one?
The IUPAC name of (4R,10aS)-4-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one (CID 162403640) is (4R,10aS)-4-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one.
What is the SMILES notation for (4R,10aS)-4-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one?
The canonical SMILES for (4R,10aS)-4-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one is C[C@@H]1CCC[C@H]2CC(=O)CCCN21.
What is the InChIKey of (4R,10aS)-4-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one?
The InChIKey is SKFUHTZZJQSSST-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H19NO/c1-9-4-2-5-10-8-11(13)6-3-7-12(9)10/h9-10H,2-8H2,1H3/t9-,10+/m1/s1.
What are the key properties of (4R,10aS)-4-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one?
(4R,10aS)-4-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 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,10aS)-4-methyl-2,3,4,6,7,8,10,10a-octahydro-1H-pyrido[1,2-a]azepin-9-one is sourced from PubChem (CID 162403640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).