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

C23H34N2O3 — CID 92548762

IUPACN-[4-(3,3-dimethylbutanoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCC2(CC1)CN(C(=O)CC(C)(C)C)Cc1ccccc1O2
InChIInChI=1S/C23H34N2O3/c1-17(26)24(5)19-10-12-23(13-11-19)16-25(21(27)14-22(2,3)4)15-18-8-6-7-9-20(18)28-23/h6-9,19H,10-16H2,1-5H3
InChIKeyFSVBQVUZQSUKLY-UHFFFAOYSA-N
MW386.54 g/mol
LogP4.00
Rot. Bonds2

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

N-[4-(3,3-dimethylbutanoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide (PubChem CID 92548762) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is N-[4-(3,3-dimethylbutanoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-(3,3-dimethylbutanoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide
PubChem CID92548762
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC NameN-[4-(3,3-dimethylbutanoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCC2(CC1)CN(C(=O)CC(C)(C)C)Cc1ccccc1O2
InChIInChI=1S/C23H34N2O3/c1-17(26)24(5)19-10-12-23(13-11-19)16-25(21(27)14-22(2,3)4)15-18-8-6-7-9-20(18)28-23/h6-9,19H,10-16H2,1-5H3
InChIKeyFSVBQVUZQSUKLY-UHFFFAOYSA-N
XLogP4.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,3-dimethylbutanoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide?
The IUPAC name of N-[4-(3,3-dimethylbutanoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide (CID 92548762) is N-[4-(3,3-dimethylbutanoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide.
What is the SMILES notation for N-[4-(3,3-dimethylbutanoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide?
The canonical SMILES for N-[4-(3,3-dimethylbutanoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide is CC(=O)N(C)C1CCC2(CC1)CN(C(=O)CC(C)(C)C)Cc1ccccc1O2.
What is the InChIKey of N-[4-(3,3-dimethylbutanoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide?
The InChIKey is FSVBQVUZQSUKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-17(26)24(5)19-10-12-23(13-11-19)16-25(21(27)14-22(2,3)4)15-18-8-6-7-9-20(18)28-23/h6-9,19H,10-16H2,1-5H3.
What are the key properties of N-[4-(3,3-dimethylbutanoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide?
N-[4-(3,3-dimethylbutanoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide has a molecular weight of 386.54 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,3-dimethylbutanoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide is sourced from PubChem (CID 92548762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).