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

C19H26N2O3 — CID 92550106

IUPACN-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide
SMILESCC(=O)N1Cc2ccccc2OC2(CCC(N(C)C(C)=O)CC2)C1
InChIInChI=1S/C19H26N2O3/c1-14(22)20(3)17-8-10-19(11-9-17)13-21(15(2)23)12-16-6-4-5-7-18(16)24-19/h4-7,17H,8-13H2,1-3H3
InChIKeySHLFWMYMXNQFHT-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.59
Rot. Bonds1

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

N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide (PubChem CID 92550106) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide
PubChem CID92550106
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC NameN-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide
SMILESCC(=O)N1Cc2ccccc2OC2(CCC(N(C)C(C)=O)CC2)C1
InChIInChI=1S/C19H26N2O3/c1-14(22)20(3)17-8-10-19(11-9-17)13-21(15(2)23)12-16-6-4-5-7-18(16)24-19/h4-7,17H,8-13H2,1-3H3
InChIKeySHLFWMYMXNQFHT-UHFFFAOYSA-N
XLogP2.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide?
The IUPAC name of N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide (CID 92550106) is N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide.
What is the SMILES notation for N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide?
The canonical SMILES for N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide is CC(=O)N1Cc2ccccc2OC2(CCC(N(C)C(C)=O)CC2)C1.
What is the InChIKey of N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide?
The InChIKey is SHLFWMYMXNQFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-14(22)20(3)17-8-10-19(11-9-17)13-21(15(2)23)12-16-6-4-5-7-18(16)24-19/h4-7,17H,8-13H2,1-3H3.
What are the key properties of N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide?
N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide has a molecular weight of 330.43 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide is sourced from PubChem (CID 92550106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).