1-benzyl-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepin-7-one

C17H23NO — CID 83488594

IUPAC1-benzyl-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepin-7-one
SMILESO=C1CCC2C(CCCCN2Cc2ccccc2)C1
InChIInChI=1S/C17H23NO/c19-16-9-10-17-15(12-16)8-4-5-11-18(17)13-14-6-2-1-3-7-14/h1-3,6-7,15,17H,4-5,8-13H2
InChIKeyCUSITVDHXHXGMC-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.41
Rot. Bonds2

About 1-benzyl-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepin-7-one

1-benzyl-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepin-7-one (PubChem CID 83488594) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-benzyl-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepin-7-one.

Molecular Properties

Compound Name1-benzyl-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepin-7-one
PubChem CID83488594
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name1-benzyl-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepin-7-one
SMILESO=C1CCC2C(CCCCN2Cc2ccccc2)C1
InChIInChI=1S/C17H23NO/c19-16-9-10-17-15(12-16)8-4-5-11-18(17)13-14-6-2-1-3-7-14/h1-3,6-7,15,17H,4-5,8-13H2
InChIKeyCUSITVDHXHXGMC-UHFFFAOYSA-N
XLogP3.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-benzyl-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepin-7-one with MolForge

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Related Compounds

(2S)-2-[(2S)-1-benzylazepan-2-yl]cyclopentan-1-one
CID 99978810
1-benzyl-2-piperidin-3-ylpiperidine
CID 82380311
(1S,5R)-2-benzyl-9-ethyl-2-azabicyclo[3.3.1]nonan-7-one
CID 134834962
1-benzyl-3,4,4a,5,6,7a-hexahydro-2H-cyclopenta[b]pyridin-7-one
CID 83823768
1-benzyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one
CID 78090939
1-benzyl-7-(dimethylaminomethylidene)-3,4,4a,5,8,8a-hexahydro-2H-quinolin-6-one
CID 70585087
4-(1-benzylpyrrolidin-2-yl)piperidine
CID 82385405
N-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]hydroxylamine
CID 86739741
3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid
CID 122028648
(3aR,9aR)-1-benzyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole
CID 54235385
(3aS,7aS)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one
CID 86591295
(4aR,7aR)-1-benzyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one
CID 7200726

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepin-7-one?
The IUPAC name of 1-benzyl-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepin-7-one (CID 83488594) is 1-benzyl-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepin-7-one.
What is the SMILES notation for 1-benzyl-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepin-7-one?
The canonical SMILES for 1-benzyl-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepin-7-one is O=C1CCC2C(CCCCN2Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepin-7-one?
The InChIKey is CUSITVDHXHXGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c19-16-9-10-17-15(12-16)8-4-5-11-18(17)13-14-6-2-1-3-7-14/h1-3,6-7,15,17H,4-5,8-13H2.
What are the key properties of 1-benzyl-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepin-7-one?
1-benzyl-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepin-7-one has a molecular weight of 257.38 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepin-7-one is sourced from PubChem (CID 83488594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).