methyl 3,5,9-trioxo-4-phenyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate

C17H13NO6 — CID 12595119

IUPACmethyl 3,5,9-trioxo-4-phenyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate
SMILESCOC(=O)C1=CC2C(=O)OC1C1C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C17H13NO6/c1-23-16(21)10-7-9-11-12(13(10)24-17(9)22)15(20)18(14(11)19)8-5-3-2-4-6-8/h2-7,9,11-13H,1H3
InChIKeyCZBBCFHLILSXJH-UHFFFAOYSA-N
MW327.29 g/mol
LogP0.45
Rot. Bonds2

About methyl 3,5,9-trioxo-4-phenyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate

methyl 3,5,9-trioxo-4-phenyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate (PubChem CID 12595119) has the molecular formula C17H13NO6 and a molecular weight of 327.29 g/mol. Its IUPAC name is methyl 3,5,9-trioxo-4-phenyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate.

Molecular Properties

Compound Namemethyl 3,5,9-trioxo-4-phenyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate
PubChem CID12595119
Molecular FormulaC17H13NO6
Molecular Weight327.29 g/mol
Exact Mass327.07
IUPAC Namemethyl 3,5,9-trioxo-4-phenyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate
SMILESCOC(=O)C1=CC2C(=O)OC1C1C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C17H13NO6/c1-23-16(21)10-7-9-11-12(13(10)24-17(9)22)15(20)18(14(11)19)8-5-3-2-4-6-8/h2-7,9,11-13H,1H3
InChIKeyCZBBCFHLILSXJH-UHFFFAOYSA-N
XLogP0.45
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 3,5,9-trioxo-4-phenyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,6R,7S)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate
CID 10471607
propyl (1S,2S,6R,7S)-4-(4-methoxyphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate
CID 10667779
methyl (1S,12S,13R,17R)-3,14,16-trioxo-15-phenyl-2,10,15-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10,18-pentaene-18-carboxylate
CID 10477606
methyl (1R,2R,6R,7R)-10,10-dimethoxy-3,5,11-trioxo-4-phenyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate
CID 101401923
methyl 3-(10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 3856530
methyl 4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 1278506
methyl 4-[(1R,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98205380
methyl 4-[(3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 98174095
methyl 4-[(1R,2S,6R,7R)-10-cyclohexylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 21311446
methyl 4-[(3R,3aS,6aS)-3-(2-hydroxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 6580584
methyl 3-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 1217339
methyl 4-[10-(4-methoxycarbonylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzoate
CID 2849015

Frequently Asked Questions

What is the IUPAC name of methyl 3,5,9-trioxo-4-phenyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate?
The IUPAC name of methyl 3,5,9-trioxo-4-phenyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate (CID 12595119) is methyl 3,5,9-trioxo-4-phenyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate.
What is the SMILES notation for methyl 3,5,9-trioxo-4-phenyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate?
The canonical SMILES for methyl 3,5,9-trioxo-4-phenyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate is COC(=O)C1=CC2C(=O)OC1C1C(=O)N(c3ccccc3)C(=O)C21.
What is the InChIKey of methyl 3,5,9-trioxo-4-phenyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate?
The InChIKey is CZBBCFHLILSXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO6/c1-23-16(21)10-7-9-11-12(13(10)24-17(9)22)15(20)18(14(11)19)8-5-3-2-4-6-8/h2-7,9,11-13H,1H3.
What are the key properties of methyl 3,5,9-trioxo-4-phenyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate?
methyl 3,5,9-trioxo-4-phenyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate has a molecular weight of 327.29 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5,9-trioxo-4-phenyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate is sourced from PubChem (CID 12595119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).