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

C20H20N2O5 — CID 98168225

IUPACmethyl (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
SMILESCOC(=O)c1ccc2c(c1)[C@H]1C[C@](C)(O2)N(c2ccc(OC)cc2)C(=O)N1
InChIInChI=1S/C20H20N2O5/c1-20-11-16(15-10-12(18(23)26-3)4-9-17(15)27-20)21-19(24)22(20)13-5-7-14(25-2)8-6-13/h4-10,16H,11H2,1-3H3,(H,21,24)/t16-,20+/m1/s1
InChIKeyPSCXKAWXQHZZLY-UZLBHIALSA-N
MW368.39 g/mol
LogP3.25
Rot. Bonds3

About 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

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 (PubChem CID 98168225) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID98168225
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Namemethyl (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
SMILESCOC(=O)c1ccc2c(c1)[C@H]1C[C@](C)(O2)N(c2ccc(OC)cc2)C(=O)N1
InChIInChI=1S/C20H20N2O5/c1-20-11-16(15-10-12(18(23)26-3)4-9-17(15)27-20)21-19(24)22(20)13-5-7-14(25-2)8-6-13/h4-10,16H,11H2,1-3H3,(H,21,24)/t16-,20+/m1/s1
InChIKeyPSCXKAWXQHZZLY-UZLBHIALSA-N
XLogP3.25
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-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 (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
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,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 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 (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 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 (1R,9R)-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 7386394

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc2c(c1)[C@H]1C[C@](C)(O2)N(c2ccc(OC)cc2)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is PSCXKAWXQHZZLY-UZLBHIALSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-20-11-16(15-10-12(18(23)26-3)4-9-17(15)27-20)21-19(24)22(20)13-5-7-14(25-2)8-6-13/h4-10,16H,11H2,1-3H3,(H,21,24)/t16-,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 368.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98168225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).