dimethyl 1-benzyl-2-oxo-2'-phenylspiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate

C28H26N2O6 — CID 71490416

IUPACdimethyl 1-benzyl-2-oxo-2'-phenylspiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCON(c2ccccc2)C12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C28H26N2O6/c1-34-25(32)27(26(33)35-2)17-18-36-30(21-13-7-4-8-14-21)28(27)22-15-9-10-16-23(22)29(24(28)31)19-20-11-5-3-6-12-20/h3-16H,17-19H2,1-2H3
InChIKeyCJTAPSWENCSMCR-UHFFFAOYSA-N
MW486.52 g/mol
LogP3.60
Rot. Bonds5

About dimethyl 1-benzyl-2-oxo-2'-phenylspiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate

dimethyl 1-benzyl-2-oxo-2'-phenylspiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate (PubChem CID 71490416) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is dimethyl 1-benzyl-2-oxo-2'-phenylspiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzyl-2-oxo-2'-phenylspiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate
PubChem CID71490416
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Namedimethyl 1-benzyl-2-oxo-2'-phenylspiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCON(c2ccccc2)C12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C28H26N2O6/c1-34-25(32)27(26(33)35-2)17-18-36-30(21-13-7-4-8-14-21)28(27)22-15-9-10-16-23(22)29(24(28)31)19-20-11-5-3-6-12-20/h3-16H,17-19H2,1-2H3
InChIKeyCJTAPSWENCSMCR-UHFFFAOYSA-N
XLogP3.60
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2'-(3-chlorophenyl)-1-methyl-2-oxospiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate
CID 71490412
1'-benzylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 7036178
methyl 4-[(2-oxospiro[indole-3,3'-oxolane]-1-yl)methyl]benzoate
CID 139460504
1-benzyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 3150812
methyl 1'-benzyl-3-cyano-2'-oxospiro[cyclopent-3-ene-2,3'-indole]-1-carboxylate
CID 46198045
(3R)-1-benzyl-3-hydroxy-3-phenacylindol-2-one
CID 7014468
(3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one
CID 9177438
(3R,4'R)-1-benzyl-4'-methylspiro[indole-3,5'-oxolane]-2,2'-dione
CID 132554346
butyl 1-benzyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 144930300
CID 102218446
CID 102218446
1-benzyl-3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)indol-2-one
CID 46845600
benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylethynyl)indol-3-yl]carbamate
CID 102359583

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzyl-2-oxo-2'-phenylspiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate?
The IUPAC name of dimethyl 1-benzyl-2-oxo-2'-phenylspiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate (CID 71490416) is dimethyl 1-benzyl-2-oxo-2'-phenylspiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzyl-2-oxo-2'-phenylspiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate?
The canonical SMILES for dimethyl 1-benzyl-2-oxo-2'-phenylspiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate is COC(=O)C1(C(=O)OC)CCON(c2ccccc2)C12C(=O)N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of dimethyl 1-benzyl-2-oxo-2'-phenylspiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate?
The InChIKey is CJTAPSWENCSMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-34-25(32)27(26(33)35-2)17-18-36-30(21-13-7-4-8-14-21)28(27)22-15-9-10-16-23(22)29(24(28)31)19-20-11-5-3-6-12-20/h3-16H,17-19H2,1-2H3.
What are the key properties of dimethyl 1-benzyl-2-oxo-2'-phenylspiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate?
dimethyl 1-benzyl-2-oxo-2'-phenylspiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate has a molecular weight of 486.52 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-benzyl-2-oxo-2'-phenylspiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate is sourced from PubChem (CID 71490416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).