methyl (1R,9S)-9-methyl-10-(4-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate

C20H20N2O4 — CID 98168219

IUPACmethyl (1R,9S)-9-methyl-10-(4-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H]1C[C@](C)(O2)N(c2ccc(C)cc2)C(=O)N1
InChIInChI=1S/C20H20N2O4/c1-12-4-7-14(8-5-12)22-19(24)21-16-11-20(22,2)26-17-9-6-13(10-15(16)17)18(23)25-3/h4-10,16H,11H2,1-3H3,(H,21,24)/t16-,20+/m1/s1
InChIKeyUZCUMINIHMVENP-UZLBHIALSA-N
MW352.39 g/mol
LogP3.55
Rot. Bonds2

About methyl (1R,9S)-9-methyl-10-(4-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate

methyl (1R,9S)-9-methyl-10-(4-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate (PubChem CID 98168219) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl (1R,9S)-9-methyl-10-(4-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9S)-9-methyl-10-(4-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
PubChem CID98168219
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namemethyl (1R,9S)-9-methyl-10-(4-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H]1C[C@](C)(O2)N(c2ccc(C)cc2)C(=O)N1
InChIInChI=1S/C20H20N2O4/c1-12-4-7-14(8-5-12)22-19(24)21-16-11-20(22,2)26-17-9-6-13(10-15(16)17)18(23)25-3/h4-10,16H,11H2,1-3H3,(H,21,24)/t16-,20+/m1/s1
InChIKeyUZCUMINIHMVENP-UZLBHIALSA-N
XLogP3.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,9S)-9-methyl-10-(4-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate with MolForge

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Related Compounds

methyl (1R,9R)-9-methyl-10-(4-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 7386362
methyl (1S,9R)-10-(4-methoxycarbonylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 51017554
methyl 10-(3,5-dimethylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 18579323
methyl (1R,9S)-10-(4-methoxyphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 98168225
methyl (1S,9S)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 7386380
methyl 9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 46369517
methyl 10-(3-methoxyphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 16823408
methyl (1S,9R)-10-(3-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 51021118
methyl 10-(3-fluorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 18579314
methyl 4-[(1R,9S)-9-methyl-4-nitro-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoate
CID 98168213
methyl (1R,9S)-9-methyl-11-oxo-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 98168234
methyl (1R,9S)-10-(2,4-difluorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 98168245

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S)-9-methyl-10-(4-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?
The IUPAC name of methyl (1R,9S)-9-methyl-10-(4-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate (CID 98168219) is methyl (1R,9S)-9-methyl-10-(4-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate.
What is the SMILES notation for methyl (1R,9S)-9-methyl-10-(4-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?
The canonical SMILES for methyl (1R,9S)-9-methyl-10-(4-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate is COC(=O)c1ccc2c(c1)[C@H]1C[C@](C)(O2)N(c2ccc(C)cc2)C(=O)N1.
What is the InChIKey of methyl (1R,9S)-9-methyl-10-(4-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?
The InChIKey is UZCUMINIHMVENP-UZLBHIALSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-12-4-7-14(8-5-12)22-19(24)21-16-11-20(22,2)26-17-9-6-13(10-15(16)17)18(23)25-3/h4-10,16H,11H2,1-3H3,(H,21,24)/t16-,20+/m1/s1.
What are the key properties of methyl (1R,9S)-9-methyl-10-(4-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?
methyl (1R,9S)-9-methyl-10-(4-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9S)-9-methyl-10-(4-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate is sourced from PubChem (CID 98168219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).