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

C14H23NO — CID 22972718

IUPAC7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one
SMILESCC(C)(C)C1CC=CC2CCCCN2C1=O
InChIInChI=1S/C14H23NO/c1-14(2,3)12-9-6-8-11-7-4-5-10-15(11)13(12)16/h6,8,11-12H,4-5,7,9-10H2,1-3H3
InChIKeyWUZICCPKIIWEIH-UHFFFAOYSA-N
MW221.34 g/mol
LogP2.99
Rot. Bonds

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

7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one (PubChem CID 22972718) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one.

Molecular Properties

Compound Name7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one
PubChem CID22972718
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one
SMILESCC(C)(C)C1CC=CC2CCCCN2C1=O
InChIInChI=1S/C14H23NO/c1-14(2,3)12-9-6-8-11-7-4-5-10-15(11)13(12)16/h6,8,11-12H,4-5,7,9-10H2,1-3H3
InChIKeyWUZICCPKIIWEIH-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'}

Analyze 7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one?
The IUPAC name of 7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one (CID 22972718) is 7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one.
What is the SMILES notation for 7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one?
The canonical SMILES for 7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one is CC(C)(C)C1CC=CC2CCCCN2C1=O.
What is the InChIKey of 7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one?
The InChIKey is WUZICCPKIIWEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-14(2,3)12-9-6-8-11-7-4-5-10-15(11)13(12)16/h6,8,11-12H,4-5,7,9-10H2,1-3H3.
What are the key properties of 7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one?
7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-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 7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one is sourced from PubChem (CID 22972718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).