1-[1'-(oxane-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone

C21H28N2O4 — CID 95853993

IUPAC1-[1'-(oxane-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2OC2(CCN(C(=O)C3CCOCC3)CC2)C1
InChIInChI=1S/C21H28N2O4/c1-16(24)23-14-18-4-2-3-5-19(18)27-21(15-23)8-10-22(11-9-21)20(25)17-6-12-26-13-7-17/h2-5,17H,6-15H2,1H3
InChIKeySKVKPNAWHOVLIM-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.22
Rot. Bonds1

About 1-[1'-(oxane-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone

1-[1'-(oxane-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone (PubChem CID 95853993) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[1'-(oxane-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone.

Molecular Properties

Compound Name1-[1'-(oxane-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone
PubChem CID95853993
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name1-[1'-(oxane-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2OC2(CCN(C(=O)C3CCOCC3)CC2)C1
InChIInChI=1S/C21H28N2O4/c1-16(24)23-14-18-4-2-3-5-19(18)27-21(15-23)8-10-22(11-9-21)20(25)17-6-12-26-13-7-17/h2-5,17H,6-15H2,1H3
InChIKeySKVKPNAWHOVLIM-UHFFFAOYSA-N
XLogP2.22
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[1'-(oxane-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone with MolForge

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Related Compounds

1-[4-(1-methylpiperidine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone
CID 134788094
N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide
CID 92550106
1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-3-methoxypropan-1-one
CID 95853985
cyclohexyl(spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)methanone
CID 90565574
1-[1'-(2-aminopyridine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone
CID 134789121
1'-(1-acetylpiperidine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734267
cyclopentyl-[4-(6-methylpyrimidin-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl]methanone
CID 136575526
oxan-4-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162633951
1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one
CID 91919626
N-methyl-N-[4-[(1S,2R)-2-methylcyclopropanecarbonyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide
CID 92583652
1-[4-(oxan-4-ylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethanone
CID 131652686
N,N-diethyl-2-[(4R)-1'-(oxane-4-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 97376622

Frequently Asked Questions

What is the IUPAC name of 1-[1'-(oxane-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone?
The IUPAC name of 1-[1'-(oxane-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone (CID 95853993) is 1-[1'-(oxane-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone.
What is the SMILES notation for 1-[1'-(oxane-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone?
The canonical SMILES for 1-[1'-(oxane-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone is CC(=O)N1Cc2ccccc2OC2(CCN(C(=O)C3CCOCC3)CC2)C1.
What is the InChIKey of 1-[1'-(oxane-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone?
The InChIKey is SKVKPNAWHOVLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-16(24)23-14-18-4-2-3-5-19(18)27-21(15-23)8-10-22(11-9-21)20(25)17-6-12-26-13-7-17/h2-5,17H,6-15H2,1H3.
What are the key properties of 1-[1'-(oxane-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone?
1-[1'-(oxane-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone has a molecular weight of 372.47 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-(oxane-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone is sourced from PubChem (CID 95853993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).