methyl 4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl)piperidine-1-carboxylate

C21H27N3O5 — CID 134792117

IUPACmethyl 4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C(=O)N2CCC3(CC2)CC(=O)Nc2ccccc2O3)CC1
InChIInChI=1S/C21H27N3O5/c1-28-20(27)24-10-6-15(7-11-24)19(26)23-12-8-21(9-13-23)14-18(25)22-16-4-2-3-5-17(16)29-21/h2-5,15H,6-14H2,1H3,(H,22,25)
InChIKeyFXYXIQYGCXTZOY-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.25
Rot. Bonds1

About methyl 4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl)piperidine-1-carboxylate

methyl 4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl)piperidine-1-carboxylate (PubChem CID 134792117) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl 4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl)piperidine-1-carboxylate
PubChem CID134792117
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Namemethyl 4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C(=O)N2CCC3(CC2)CC(=O)Nc2ccccc2O3)CC1
InChIInChI=1S/C21H27N3O5/c1-28-20(27)24-10-6-15(7-11-24)19(26)23-12-8-21(9-13-23)14-18(25)22-16-4-2-3-5-17(16)29-21/h2-5,15H,6-14H2,1H3,(H,22,25)
InChIKeyFXYXIQYGCXTZOY-UHFFFAOYSA-N
XLogP2.25
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl)piperidine-1-carboxylate with MolForge

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Related Compounds

3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 134792612
1'-(1-acetylpiperidine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734267
methyl 4-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110754124
1'-(1-acetylpiperidine-4-carbonyl)-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108739907
cyclohexyl(spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)methanone
CID 90565574
methyl 4-(4-benzylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 110754151
5-(spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)pyrrolidin-2-one
CID 90565518
(2S)-1'-(1-propan-2-ylpiperidine-4-carbonyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 97274102
methyl 4-(cyclopropanecarbonyl)piperazine-1-carboxylate
CID 60700298
methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]piperidine-1-carboxylate
CID 54680709
tert-butyl spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 121418613
1-[4-(1-methylpiperidine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone
CID 134788094

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl)piperidine-1-carboxylate?
The IUPAC name of methyl 4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl)piperidine-1-carboxylate (CID 134792117) is methyl 4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for methyl 4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl)piperidine-1-carboxylate is COC(=O)N1CCC(C(=O)N2CCC3(CC2)CC(=O)Nc2ccccc2O3)CC1.
What is the InChIKey of methyl 4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl)piperidine-1-carboxylate?
The InChIKey is FXYXIQYGCXTZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-28-20(27)24-10-6-15(7-11-24)19(26)23-12-8-21(9-13-23)14-18(25)22-16-4-2-3-5-17(16)29-21/h2-5,15H,6-14H2,1H3,(H,22,25).
What are the key properties of methyl 4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl)piperidine-1-carboxylate?
methyl 4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl)piperidine-1-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 134792117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).