methyl (1S,2R,6R,7S)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate

C17H14N2O5 — CID 10471607

IUPACmethyl (1S,2R,6R,7S)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C(=O)N[C@H]1[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C17H14N2O5/c1-24-17(23)10-7-9-11-12(13(10)18-14(9)20)16(22)19(15(11)21)8-5-3-2-4-6-8/h2-7,9,11-13H,1H3,(H,18,20)/t9-,11+,12+,13+/m0/s1
InChIKeyRFKXZEHWEMZFDT-WKSBVSIWSA-N
MW326.31 g/mol
LogP0.02
Rot. Bonds2

About methyl (1S,2R,6R,7S)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate

methyl (1S,2R,6R,7S)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate (PubChem CID 10471607) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is methyl (1S,2R,6R,7S)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,6R,7S)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate
PubChem CID10471607
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Namemethyl (1S,2R,6R,7S)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C(=O)N[C@H]1[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C17H14N2O5/c1-24-17(23)10-7-9-11-12(13(10)18-14(9)20)16(22)19(15(11)21)8-5-3-2-4-6-8/h2-7,9,11-13H,1H3,(H,18,20)/t9-,11+,12+,13+/m0/s1
InChIKeyRFKXZEHWEMZFDT-WKSBVSIWSA-N
XLogP0.02
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,6R,7S)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate with MolForge

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Related Compounds

methyl 3,5,9-trioxo-4-phenyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate
CID 12595119
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 (1S,2R,6R,7R)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate
CID 10336483
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 (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 54769868
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 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate
CID 2859931
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
7-methyl-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid
CID 15418242
8,9-dibromo-10,10-dimethoxy-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 85387937

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,6R,7S)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate?
The IUPAC name of 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) is methyl (1S,2R,6R,7S)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate.
What is the SMILES notation for methyl (1S,2R,6R,7S)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate?
The canonical SMILES for methyl (1S,2R,6R,7S)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate is COC(=O)C1=C[C@@H]2C(=O)N[C@H]1[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of methyl (1S,2R,6R,7S)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate?
The InChIKey is RFKXZEHWEMZFDT-WKSBVSIWSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-24-17(23)10-7-9-11-12(13(10)18-14(9)20)16(22)19(15(11)21)8-5-3-2-4-6-8/h2-7,9,11-13H,1H3,(H,18,20)/t9-,11+,12+,13+/m0/s1.
What are the key properties of methyl (1S,2R,6R,7S)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate?
methyl (1S,2R,6R,7S)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate has a molecular weight of 326.31 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,6R,7S)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate is sourced from PubChem (CID 10471607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).