methyl 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

C22H29N3O6 — CID 56855600

IUPACmethyl 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCOC(=O)C1CC(=O)N(OC)C12CCN(C(=O)CN1CCOc3ccccc3C1)CC2
InChIInChI=1S/C22H29N3O6/c1-29-21(28)17-13-19(26)25(30-2)22(17)7-9-24(10-8-22)20(27)15-23-11-12-31-18-6-4-3-5-16(18)14-23/h3-6,17H,7-15H2,1-2H3
InChIKeyCJPLCSHXUQFFNL-UHFFFAOYSA-N
MW431.49 g/mol
LogP0.83
Rot. Bonds4

About methyl 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

methyl 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 56855600) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is methyl 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Namemethyl 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
PubChem CID56855600
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Namemethyl 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCOC(=O)C1CC(=O)N(OC)C12CCN(C(=O)CN1CCOc3ccccc3C1)CC2
InChIInChI=1S/C22H29N3O6/c1-29-21(28)17-13-19(26)25(30-2)22(17)7-9-24(10-8-22)20(27)15-23-11-12-31-18-6-4-3-5-16(18)14-23/h3-6,17H,7-15H2,1-2H3
InChIKeyCJPLCSHXUQFFNL-UHFFFAOYSA-N
XLogP0.83
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172913329
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone
CID 162634148
methyl 1-methoxy-2-oxo-8-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 56852081
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone
CID 146041115
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 97437450
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55829818
methyl (4S)-1-ethoxy-2-oxo-8-(4-oxo-4-phenylbutanoyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 95715385
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 70755482
9-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56882757
1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 157011056
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 118787227
(1R,5S)-3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111244

Frequently Asked Questions

What is the IUPAC name of methyl 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
The IUPAC name of methyl 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 56855600) is methyl 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for methyl 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for methyl 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate is COC(=O)C1CC(=O)N(OC)C12CCN(C(=O)CN1CCOc3ccccc3C1)CC2.
What is the InChIKey of methyl 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
The InChIKey is CJPLCSHXUQFFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-29-21(28)17-13-19(26)25(30-2)22(17)7-9-24(10-8-22)20(27)15-23-11-12-31-18-6-4-3-5-16(18)14-23/h3-6,17H,7-15H2,1-2H3.
What are the key properties of methyl 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
methyl 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 56855600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).