2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2,6-dimethylphenyl)acetamide

C26H33N3O3 — CID 95854086

IUPAC2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2,6-dimethylphenyl)acetamide
SMILESCC(=O)N1Cc2cc(C)ccc2OC2(CCN(CC(=O)Nc3c(C)cccc3C)CC2)C1
InChIInChI=1S/C26H33N3O3/c1-18-8-9-23-22(14-18)15-29(21(4)30)17-26(32-23)10-12-28(13-11-26)16-24(31)27-25-19(2)6-5-7-20(25)3/h5-9,14H,10-13,15-17H2,1-4H3,(H,27,31)
InChIKeyKJFOVRFXWFYUEQ-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.83
Rot. Bonds3

About 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2,6-dimethylphenyl)acetamide

2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2,6-dimethylphenyl)acetamide (PubChem CID 95854086) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2,6-dimethylphenyl)acetamide
PubChem CID95854086
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2,6-dimethylphenyl)acetamide
SMILESCC(=O)N1Cc2cc(C)ccc2OC2(CCN(CC(=O)Nc3c(C)cccc3C)CC2)C1
InChIInChI=1S/C26H33N3O3/c1-18-8-9-23-22(14-18)15-29(21(4)30)17-26(32-23)10-12-28(13-11-26)16-24(31)27-25-19(2)6-5-7-20(25)3/h5-9,14H,10-13,15-17H2,1-4H3,(H,27,31)
InChIKeyKJFOVRFXWFYUEQ-UHFFFAOYSA-N
XLogP3.83
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2-methoxyphenyl)acetamide
CID 95854089
propan-2-yl 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetate
CID 95854095
N-tert-butyl-2-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetamide
CID 95854105
2-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 95854076
N-(2,6-dimethylphenyl)-2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)acetamide
CID 167289604
1-[(2R)-7-methyl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone
CID 95796947
2-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 27850854
N-(2,6-dimethylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide
CID 34731939
N-(2,6-dimethylphenyl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetamide
CID 167289629
N-(2,6-dimethylphenyl)-2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]acetamide
CID 17498739
2-(4-acetylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 8904334
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,6-dimethylphenyl)acetamide
CID 6458103

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2,6-dimethylphenyl)acetamide (CID 95854086) is 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2,6-dimethylphenyl)acetamide is CC(=O)N1Cc2cc(C)ccc2OC2(CCN(CC(=O)Nc3c(C)cccc3C)CC2)C1.
What is the InChIKey of 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is KJFOVRFXWFYUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-18-8-9-23-22(14-18)15-29(21(4)30)17-26(32-23)10-12-28(13-11-26)16-24(31)27-25-19(2)6-5-7-20(25)3/h5-9,14H,10-13,15-17H2,1-4H3,(H,27,31).
What are the key properties of 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2,6-dimethylphenyl)acetamide?
2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 435.57 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 95854086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).