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

C25H31N3O4 — CID 95854089

IUPAC2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CN1CCC2(CC1)CN(C(C)=O)Cc1cc(C)ccc1O2
InChIInChI=1S/C25H31N3O4/c1-18-8-9-22-20(14-18)15-28(19(2)29)17-25(32-22)10-12-27(13-11-25)16-24(30)26-21-6-4-5-7-23(21)31-3/h4-9,14H,10-13,15-17H2,1-3H3,(H,26,30)
InChIKeyPXYFBVCOYUUAFC-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.22
Rot. Bonds4

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

2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2-methoxyphenyl)acetamide (PubChem CID 95854089) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2-methoxyphenyl)acetamide
PubChem CID95854089
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CN1CCC2(CC1)CN(C(C)=O)Cc1cc(C)ccc1O2
InChIInChI=1S/C25H31N3O4/c1-18-8-9-22-20(14-18)15-28(19(2)29)17-25(32-22)10-12-27(13-11-25)16-24(30)26-21-6-4-5-7-23(21)31-3/h4-9,14H,10-13,15-17H2,1-3H3,(H,26,30)
InChIKeyPXYFBVCOYUUAFC-UHFFFAOYSA-N
XLogP3.22
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2,6-dimethylphenyl)acetamide
CID 95854086
propan-2-yl 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetate
CID 95854095
2-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 95854076
N-(2-ethylphenyl)-2-[4-[2-(2-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 9436558
N-(4-methoxyphenyl)-2-(6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)acetamide
CID 16674264
2-(azocan-1-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 4800986
N-(2-methoxyphenyl)-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 34773711
2-(4-benzylpiperidin-1-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 2464605
2-[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-N-(2-methoxyphenyl)acetamide
CID 135110631
4-[2-(2-methoxyanilino)-2-oxoethyl]-N,N-dimethylmorpholine-2-carboxamide
CID 171327785
2-(3-hydroxy-3-methylpiperidin-1-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 115874121
2-[5-acetamido-3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 50812901

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-methoxyphenyl)acetamide?
The IUPAC name of 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2-methoxyphenyl)acetamide (CID 95854089) is 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2-methoxyphenyl)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-methoxyphenyl)acetamide?
The canonical SMILES for 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CN1CCC2(CC1)CN(C(C)=O)Cc1cc(C)ccc1O2.
What is the InChIKey of 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2-methoxyphenyl)acetamide?
The InChIKey is PXYFBVCOYUUAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-18-8-9-22-20(14-18)15-28(19(2)29)17-25(32-22)10-12-27(13-11-25)16-24(30)26-21-6-4-5-7-23(21)31-3/h4-9,14H,10-13,15-17H2,1-3H3,(H,26,30).
What are the key properties of 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2-methoxyphenyl)acetamide?
2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-N-(2-methoxyphenyl)acetamide has a molecular weight of 437.54 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-methoxyphenyl)acetamide is sourced from PubChem (CID 95854089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).