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

C13H22N2O2 — CID 22954586

IUPAC4-acetyl-7-(methylamino)-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one
SMILESCNC1CCCC2CCCC(C(C)=O)N2C1=O
InChIInChI=1S/C13H22N2O2/c1-9(16)12-8-4-6-10-5-3-7-11(14-2)13(17)15(10)12/h10-12,14H,3-8H2,1-2H3
InChIKeyITLNNKUSLFCACF-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.10
Rot. Bonds2

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

4-acetyl-7-(methylamino)-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one (PubChem CID 22954586) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-acetyl-7-(methylamino)-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one.

Molecular Properties

Compound Name4-acetyl-7-(methylamino)-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one
PubChem CID22954586
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name4-acetyl-7-(methylamino)-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one
SMILESCNC1CCCC2CCCC(C(C)=O)N2C1=O
InChIInChI=1S/C13H22N2O2/c1-9(16)12-8-4-6-10-5-3-7-11(14-2)13(17)15(10)12/h10-12,14H,3-8H2,1-2H3
InChIKeyITLNNKUSLFCACF-UHFFFAOYSA-N
XLogP1.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-7-(methylamino)-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one?
The IUPAC name of 4-acetyl-7-(methylamino)-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one (CID 22954586) is 4-acetyl-7-(methylamino)-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one.
What is the SMILES notation for 4-acetyl-7-(methylamino)-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one?
The canonical SMILES for 4-acetyl-7-(methylamino)-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one is CNC1CCCC2CCCC(C(C)=O)N2C1=O.
What is the InChIKey of 4-acetyl-7-(methylamino)-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one?
The InChIKey is ITLNNKUSLFCACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-9(16)12-8-4-6-10-5-3-7-11(14-2)13(17)15(10)12/h10-12,14H,3-8H2,1-2H3.
What are the key properties of 4-acetyl-7-(methylamino)-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one?
4-acetyl-7-(methylamino)-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one has a molecular weight of 238.33 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-7-(methylamino)-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one is sourced from PubChem (CID 22954586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).