1-(5-methylspiro[4,5,6,7,8,9-hexahydro-1H-2-benzazepine-3,1'-cyclohexane]-2-yl)ethanone

C18H29NO — CID 24870079

IUPAC1-(5-methylspiro[4,5,6,7,8,9-hexahydro-1H-2-benzazepine-3,1'-cyclohexane]-2-yl)ethanone
SMILESCC(=O)N1CC2=C(CCCC2)C(C)CC12CCCCC2
InChIInChI=1S/C18H29NO/c1-14-12-18(10-6-3-7-11-18)19(15(2)20)13-16-8-4-5-9-17(14)16/h14H,3-13H2,1-2H3
InChIKeyRPGFFJCXJHIISB-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.45
Rot. Bonds

About 1-(5-methylspiro[4,5,6,7,8,9-hexahydro-1H-2-benzazepine-3,1'-cyclohexane]-2-yl)ethanone

1-(5-methylspiro[4,5,6,7,8,9-hexahydro-1H-2-benzazepine-3,1'-cyclohexane]-2-yl)ethanone (PubChem CID 24870079) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 1-(5-methylspiro[4,5,6,7,8,9-hexahydro-1H-2-benzazepine-3,1'-cyclohexane]-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-methylspiro[4,5,6,7,8,9-hexahydro-1H-2-benzazepine-3,1'-cyclohexane]-2-yl)ethanone
PubChem CID24870079
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name1-(5-methylspiro[4,5,6,7,8,9-hexahydro-1H-2-benzazepine-3,1'-cyclohexane]-2-yl)ethanone
SMILESCC(=O)N1CC2=C(CCCC2)C(C)CC12CCCCC2
InChIInChI=1S/C18H29NO/c1-14-12-18(10-6-3-7-11-18)19(15(2)20)13-16-8-4-5-9-17(14)16/h14H,3-13H2,1-2H3
InChIKeyRPGFFJCXJHIISB-UHFFFAOYSA-N
XLogP4.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.45
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 1-(5-methylspiro[4,5,6,7,8,9-hexahydro-1H-2-benzazepine-3,1'-cyclohexane]-2-yl)ethanone?
The IUPAC name of 1-(5-methylspiro[4,5,6,7,8,9-hexahydro-1H-2-benzazepine-3,1'-cyclohexane]-2-yl)ethanone (CID 24870079) is 1-(5-methylspiro[4,5,6,7,8,9-hexahydro-1H-2-benzazepine-3,1'-cyclohexane]-2-yl)ethanone.
What is the SMILES notation for 1-(5-methylspiro[4,5,6,7,8,9-hexahydro-1H-2-benzazepine-3,1'-cyclohexane]-2-yl)ethanone?
The canonical SMILES for 1-(5-methylspiro[4,5,6,7,8,9-hexahydro-1H-2-benzazepine-3,1'-cyclohexane]-2-yl)ethanone is CC(=O)N1CC2=C(CCCC2)C(C)CC12CCCCC2.
What is the InChIKey of 1-(5-methylspiro[4,5,6,7,8,9-hexahydro-1H-2-benzazepine-3,1'-cyclohexane]-2-yl)ethanone?
The InChIKey is RPGFFJCXJHIISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-14-12-18(10-6-3-7-11-18)19(15(2)20)13-16-8-4-5-9-17(14)16/h14H,3-13H2,1-2H3.
What are the key properties of 1-(5-methylspiro[4,5,6,7,8,9-hexahydro-1H-2-benzazepine-3,1'-cyclohexane]-2-yl)ethanone?
1-(5-methylspiro[4,5,6,7,8,9-hexahydro-1H-2-benzazepine-3,1'-cyclohexane]-2-yl)ethanone has a molecular weight of 275.44 g/mol, XLogP of 4.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylspiro[4,5,6,7,8,9-hexahydro-1H-2-benzazepine-3,1'-cyclohexane]-2-yl)ethanone is sourced from PubChem (CID 24870079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).