ethyl (1R,9S,13S)-6-methoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

C21H22N2O5 — CID 98046540

IUPACethyl (1R,9S,13S)-6-methoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2NC(=O)N(c3ccccc3)[C@@]1(C)Oc1c(OC)cccc12
InChIInChI=1S/C21H22N2O5/c1-4-27-19(24)16-17-14-11-8-12-15(26-3)18(14)28-21(16,2)23(20(25)22-17)13-9-6-5-7-10-13/h5-12,16-17H,4H2,1-3H3,(H,22,25)/t16-,17+,21+/m1/s1
InChIKeyQVGUCSVNIQZLJS-WWMYMODYSA-N
MW382.42 g/mol
LogP3.25
Rot. Bonds4

About ethyl (1R,9S,13S)-6-methoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

ethyl (1R,9S,13S)-6-methoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (PubChem CID 98046540) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl (1R,9S,13S)-6-methoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.

Molecular Properties

Compound Nameethyl (1R,9S,13S)-6-methoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
PubChem CID98046540
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Nameethyl (1R,9S,13S)-6-methoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2NC(=O)N(c3ccccc3)[C@@]1(C)Oc1c(OC)cccc12
InChIInChI=1S/C21H22N2O5/c1-4-27-19(24)16-17-14-11-8-12-15(26-3)18(14)28-21(16,2)23(20(25)22-17)13-9-6-5-7-10-13/h5-12,16-17H,4H2,1-3H3,(H,22,25)/t16-,17+,21+/m1/s1
InChIKeyQVGUCSVNIQZLJS-WWMYMODYSA-N
XLogP3.25
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (1R,9S,13S)-6-methoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate with MolForge

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Related Compounds

ethyl (1R,9S,13S)-6-methoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98045133
ethyl (1R,9S,13R)-6-methoxy-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98045172
ethyl (1R,9S,13R)-6-ethoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98611398
ethyl (1R,9S,13S)-10-(4-bromophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98045157
ethyl (1S,9S,13R)-10-(4-bromophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 41109697
ethyl 10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 3699481
ethyl (1R,9R,13R)-10-(4-ethylphenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 92957342
ethyl (1S,9S,13R)-10-ethyl-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 11870198
prop-2-enyl (1R,9S,13S)-6-methoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98611855
methyl (1R,9S,13S)-10-(4-ethoxycarbonylphenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 124773333
ethyl (1R,9S,13S)-6-methoxy-10-(2-methoxyethyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98383938
(1R,9S,13S)-N-(2,4-dimethylphenyl)-6-ethoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 124828584

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,9S,13S)-6-methoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The IUPAC name of ethyl (1R,9S,13S)-6-methoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (CID 98046540) is ethyl (1R,9S,13S)-6-methoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.
What is the SMILES notation for ethyl (1R,9S,13S)-6-methoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The canonical SMILES for ethyl (1R,9S,13S)-6-methoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is CCOC(=O)[C@H]1[C@H]2NC(=O)N(c3ccccc3)[C@@]1(C)Oc1c(OC)cccc12.
What is the InChIKey of ethyl (1R,9S,13S)-6-methoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The InChIKey is QVGUCSVNIQZLJS-WWMYMODYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-4-27-19(24)16-17-14-11-8-12-15(26-3)18(14)28-21(16,2)23(20(25)22-17)13-9-6-5-7-10-13/h5-12,16-17H,4H2,1-3H3,(H,22,25)/t16-,17+,21+/m1/s1.
What are the key properties of ethyl (1R,9S,13S)-6-methoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
ethyl (1R,9S,13S)-6-methoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,9S,13S)-6-methoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is sourced from PubChem (CID 98046540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).