2,7,9,10-tetramethyl-2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one

C14H23NO — CID 91167732

IUPAC2,7,9,10-tetramethyl-2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one
SMILESCC1=C(C)C2CC(C)CC(=O)N2CC(C)C1
InChIInChI=1S/C14H23NO/c1-9-6-13-12(4)11(3)5-10(2)8-15(13)14(16)7-9/h9-10,13H,5-8H2,1-4H3
InChIKeyWMULMLGTSMKKKV-UHFFFAOYSA-N
MW221.34 g/mol
LogP2.99
Rot. Bonds

About 2,7,9,10-tetramethyl-2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one

2,7,9,10-tetramethyl-2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one (PubChem CID 91167732) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 2,7,9,10-tetramethyl-2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name2,7,9,10-tetramethyl-2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one
PubChem CID91167732
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name2,7,9,10-tetramethyl-2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one
SMILESCC1=C(C)C2CC(C)CC(=O)N2CC(C)C1
InChIInChI=1S/C14H23NO/c1-9-6-13-12(4)11(3)5-10(2)8-15(13)14(16)7-9/h9-10,13H,5-8H2,1-4H3
InChIKeyWMULMLGTSMKKKV-UHFFFAOYSA-N
XLogP2.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7,9,10-tetramethyl-2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one?
The IUPAC name of 2,7,9,10-tetramethyl-2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one (CID 91167732) is 2,7,9,10-tetramethyl-2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one.
What is the SMILES notation for 2,7,9,10-tetramethyl-2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one?
The canonical SMILES for 2,7,9,10-tetramethyl-2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one is CC1=C(C)C2CC(C)CC(=O)N2CC(C)C1.
What is the InChIKey of 2,7,9,10-tetramethyl-2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one?
The InChIKey is WMULMLGTSMKKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-9-6-13-12(4)11(3)5-10(2)8-15(13)14(16)7-9/h9-10,13H,5-8H2,1-4H3.
What are the key properties of 2,7,9,10-tetramethyl-2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one?
2,7,9,10-tetramethyl-2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one has a molecular weight of 221.34 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,9,10-tetramethyl-2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one is sourced from PubChem (CID 91167732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).