1'-[2-(4-methoxyphenoxy)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one

C22H24N2O5 — CID 110213187

IUPAC1'-[2-(4-methoxyphenoxy)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
SMILESCOc1ccc(OCC(=O)N2CCCC3(CNC(=O)c4ccccc4O3)C2)cc1
InChIInChI=1S/C22H24N2O5/c1-27-16-7-9-17(10-8-16)28-13-20(25)24-12-4-11-22(15-24)14-23-21(26)18-5-2-3-6-19(18)29-22/h2-3,5-10H,4,11-15H2,1H3,(H,23,26)
InChIKeyFUASAOWHXLOVOE-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.26
Rot. Bonds4

About 1'-[2-(4-methoxyphenoxy)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one

1'-[2-(4-methoxyphenoxy)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one (PubChem CID 110213187) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 1'-[2-(4-methoxyphenoxy)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one.

Molecular Properties

Compound Name1'-[2-(4-methoxyphenoxy)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
PubChem CID110213187
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name1'-[2-(4-methoxyphenoxy)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
SMILESCOc1ccc(OCC(=O)N2CCCC3(CNC(=O)c4ccccc4O3)C2)cc1
InChIInChI=1S/C22H24N2O5/c1-27-16-7-9-17(10-8-16)28-13-20(25)24-12-4-11-22(15-24)14-23-21(26)18-5-2-3-6-19(18)29-22/h2-3,5-10H,4,11-15H2,1H3,(H,23,26)
InChIKeyFUASAOWHXLOVOE-UHFFFAOYSA-N
XLogP2.26
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1'-[2-(4-methoxyphenoxy)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one with MolForge

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Related Compounds

1'-[2-(2-fluorophenoxy)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110213208
1'-[2-(4-methoxyphenoxy)acetyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90585903
(2R)-1'-acetylspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92549161
(2S)-1'-[2-(4-methylphenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 51585751
1'-(4-aminobutanoyl)-7-methoxyspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110213803
1'-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110213197
1'-(2,4-dimethyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110213188
1'-(2-methylpyridine-3-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110213186
(2S)-1'-[(3-methoxyphenyl)methyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92599839
(2R)-1'-(2-fluorobenzoyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92576015
1'-[2-(4-chlorophenoxy)acetyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one
CID 133066438
1'-(5-methylthiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 46954771

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(4-methoxyphenoxy)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
The IUPAC name of 1'-[2-(4-methoxyphenoxy)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one (CID 110213187) is 1'-[2-(4-methoxyphenoxy)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one.
What is the SMILES notation for 1'-[2-(4-methoxyphenoxy)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
The canonical SMILES for 1'-[2-(4-methoxyphenoxy)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one is COc1ccc(OCC(=O)N2CCCC3(CNC(=O)c4ccccc4O3)C2)cc1.
What is the InChIKey of 1'-[2-(4-methoxyphenoxy)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
The InChIKey is FUASAOWHXLOVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-27-16-7-9-17(10-8-16)28-13-20(25)24-12-4-11-22(15-24)14-23-21(26)18-5-2-3-6-19(18)29-22/h2-3,5-10H,4,11-15H2,1H3,(H,23,26).
What are the key properties of 1'-[2-(4-methoxyphenoxy)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
1'-[2-(4-methoxyphenoxy)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one has a molecular weight of 396.44 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(4-methoxyphenoxy)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one is sourced from PubChem (CID 110213187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).