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

C21H30N2O3 — CID 92586728

IUPACN-(4-butanoylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide
SMILESCCCC(=O)N1Cc2ccccc2OC2(CCC(N(C)C(C)=O)CC2)C1
InChIInChI=1S/C21H30N2O3/c1-4-7-20(25)23-14-17-8-5-6-9-19(17)26-21(15-23)12-10-18(11-13-21)22(3)16(2)24/h5-6,8-9,18H,4,7,10-15H2,1-3H3
InChIKeyQUKJCDNOATYXLU-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.37
Rot. Bonds3

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

N-(4-butanoylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide (PubChem CID 92586728) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is N-(4-butanoylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(4-butanoylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide
PubChem CID92586728
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC NameN-(4-butanoylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide
SMILESCCCC(=O)N1Cc2ccccc2OC2(CCC(N(C)C(C)=O)CC2)C1
InChIInChI=1S/C21H30N2O3/c1-4-7-20(25)23-14-17-8-5-6-9-19(17)26-21(15-23)12-10-18(11-13-21)22(3)16(2)24/h5-6,8-9,18H,4,7,10-15H2,1-3H3
InChIKeyQUKJCDNOATYXLU-UHFFFAOYSA-N
XLogP3.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-butanoylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide?
The IUPAC name of N-(4-butanoylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide (CID 92586728) is N-(4-butanoylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide.
What is the SMILES notation for N-(4-butanoylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide?
The canonical SMILES for N-(4-butanoylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide is CCCC(=O)N1Cc2ccccc2OC2(CCC(N(C)C(C)=O)CC2)C1.
What is the InChIKey of N-(4-butanoylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide?
The InChIKey is QUKJCDNOATYXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-4-7-20(25)23-14-17-8-5-6-9-19(17)26-21(15-23)12-10-18(11-13-21)22(3)16(2)24/h5-6,8-9,18H,4,7,10-15H2,1-3H3.
What are the key properties of N-(4-butanoylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide?
N-(4-butanoylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide has a molecular weight of 358.48 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butanoylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide is sourced from PubChem (CID 92586728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).