N-[4-(cyclohexene-1-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide

C24H32N2O3 — CID 92548759

IUPACN-[4-(cyclohexene-1-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCC2(CC1)CN(C(=O)C1=CCCCC1)Cc1ccccc1O2
InChIInChI=1S/C24H32N2O3/c1-18(27)25(2)21-12-14-24(15-13-21)17-26(23(28)19-8-4-3-5-9-19)16-20-10-6-7-11-22(20)29-24/h6-8,10-11,21H,3-5,9,12-17H2,1-2H3
InChIKeySISPKJNGBKNBKD-UHFFFAOYSA-N
MW396.53 g/mol
LogP4.07
Rot. Bonds2

About N-[4-(cyclohexene-1-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide

N-[4-(cyclohexene-1-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide (PubChem CID 92548759) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is N-[4-(cyclohexene-1-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-(cyclohexene-1-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide
PubChem CID92548759
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC NameN-[4-(cyclohexene-1-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCC2(CC1)CN(C(=O)C1=CCCCC1)Cc1ccccc1O2
InChIInChI=1S/C24H32N2O3/c1-18(27)25(2)21-12-14-24(15-13-21)17-26(23(28)19-8-4-3-5-9-19)16-20-10-6-7-11-22(20)29-24/h6-8,10-11,21H,3-5,9,12-17H2,1-2H3
InChIKeySISPKJNGBKNBKD-UHFFFAOYSA-N
XLogP4.07
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide
CID 92550106
N-(4-butanoylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide
CID 92586728
N-methyl-N-[4-[(1S,2R)-2-methylcyclopropanecarbonyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide
CID 92583652
1-[4'-[cyclohexen-1-ylmethyl(methyl)amino]spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]ethanone
CID 92550095
N-[4-(3-fluorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide
CID 92548803
N-[4-(3,3-dimethylbutanoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide
CID 92548762
N-methyl-N-[4-[(2R)-2-methylbutanoyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide
CID 92585776
N-[4-(2-ethoxyacetyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide
CID 92593061
N-methyl-N-[4-[(6-methyl-2-pyridinyl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide
CID 92561643
N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-cyclopropyl-N,1-dimethylpyrazole-5-carboxamide
CID 92550119
1-[4-(1-methylpiperidine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone
CID 134788094
1-[1'-(oxane-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone
CID 95853993

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclohexene-1-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide?
The IUPAC name of N-[4-(cyclohexene-1-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide (CID 92548759) is N-[4-(cyclohexene-1-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide.
What is the SMILES notation for N-[4-(cyclohexene-1-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide?
The canonical SMILES for N-[4-(cyclohexene-1-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide is CC(=O)N(C)C1CCC2(CC1)CN(C(=O)C1=CCCCC1)Cc1ccccc1O2.
What is the InChIKey of N-[4-(cyclohexene-1-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide?
The InChIKey is SISPKJNGBKNBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-18(27)25(2)21-12-14-24(15-13-21)17-26(23(28)19-8-4-3-5-9-19)16-20-10-6-7-11-22(20)29-24/h6-8,10-11,21H,3-5,9,12-17H2,1-2H3.
What are the key properties of N-[4-(cyclohexene-1-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide?
N-[4-(cyclohexene-1-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide has a molecular weight of 396.53 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclohexene-1-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide is sourced from PubChem (CID 92548759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).