7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one

C14H25NO — CID 22972720

IUPAC7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one
SMILESCC(C)(C)C1CCCC2CCCCN2C1=O
InChIInChI=1S/C14H25NO/c1-14(2,3)12-9-6-8-11-7-4-5-10-15(11)13(12)16/h11-12H,4-10H2,1-3H3
InChIKeyXSKLOUPCLIACAB-UHFFFAOYSA-N
MW223.36 g/mol
LogP3.21
Rot. Bonds

About 7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one

7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one (PubChem CID 22972720) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is 7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one.

Molecular Properties

Compound Name7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one
PubChem CID22972720
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one
SMILESCC(C)(C)C1CCCC2CCCCN2C1=O
InChIInChI=1S/C14H25NO/c1-14(2,3)12-9-6-8-11-7-4-5-10-15(11)13(12)16/h11-12H,4-10H2,1-3H3
InChIKeyXSKLOUPCLIACAB-UHFFFAOYSA-N
XLogP3.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one with MolForge

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Related Compounds

(3S)-1-cyclohexyl-3-methylpyrrolidin-2-one
CID 143051215
1-cycloheptyl-3-methylpyrrolidin-2-one
CID 91284364
3-tert-butyl-1-(2-methylbutan-2-yl)azepan-2-one
CID 150923722
(3R)-3-tert-butyl-1-methylpyrrolidin-2-one
CID 155363836
3-propan-2-yl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-4-one
CID 22972607
3-bromo-1-cyclobutylpyrrolidin-2-one
CID 63788586
(3R)-3-amino-1-cyclobutylpyrrolidin-2-one
CID 94423916
3,6-ditert-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;3,6-ditert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;ethane;methane
CID 158016031
(3S)-3-bromo-1-cyclohexylpyrrolidin-2-one
CID 124508773
1-cyclodecylpyrrolidin-2-one
CID 138507623
1-cycloheptyl-3-hydroxypiperidin-2-one
CID 117014090
(2R,8aR)-2-amino-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 124680679

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one?
The IUPAC name of 7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one (CID 22972720) is 7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one.
What is the SMILES notation for 7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one?
The canonical SMILES for 7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one is CC(C)(C)C1CCCC2CCCCN2C1=O.
What is the InChIKey of 7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one?
The InChIKey is XSKLOUPCLIACAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO/c1-14(2,3)12-9-6-8-11-7-4-5-10-15(11)13(12)16/h11-12H,4-10H2,1-3H3.
What are the key properties of 7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one?
7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one has a molecular weight of 223.36 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one is sourced from PubChem (CID 22972720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).