ethyl (1R,2S,3R,10S,11R)-5,6-dioxo-4,8-diphenyl-9-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-7,12-diene-3-carboxylate

C27H23NO5 — CID 98336235

IUPACethyl (1R,2S,3R,10S,11R)-5,6-dioxo-4,8-diphenyl-9-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-7,12-diene-3-carboxylate
SMILESCCOC(=O)[C@]12C(=C(c3ccccc3)O[C@@H]3[C@H]1[C@H]1C=C[C@H]3C1)C(=O)C(=O)N2c1ccccc1
InChIInChI=1S/C27H23NO5/c1-2-32-26(31)27-20-17-13-14-18(15-17)24(20)33-23(16-9-5-3-6-10-16)21(27)22(29)25(30)28(27)19-11-7-4-8-12-19/h3-14,17-18,20,24H,2,15H2,1H3/t17-,18-,20+,24-,27+/m0/s1
InChIKeyMZQHFXGRJOXEQH-IEOCRODWSA-N
MW441.48 g/mol
LogP3.54
Rot. Bonds4

About ethyl (1R,2S,3R,10S,11R)-5,6-dioxo-4,8-diphenyl-9-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-7,12-diene-3-carboxylate

ethyl (1R,2S,3R,10S,11R)-5,6-dioxo-4,8-diphenyl-9-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-7,12-diene-3-carboxylate (PubChem CID 98336235) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is ethyl (1R,2S,3R,10S,11R)-5,6-dioxo-4,8-diphenyl-9-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-7,12-diene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3R,10S,11R)-5,6-dioxo-4,8-diphenyl-9-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-7,12-diene-3-carboxylate
PubChem CID98336235
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Nameethyl (1R,2S,3R,10S,11R)-5,6-dioxo-4,8-diphenyl-9-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-7,12-diene-3-carboxylate
SMILESCCOC(=O)[C@]12C(=C(c3ccccc3)O[C@@H]3[C@H]1[C@H]1C=C[C@H]3C1)C(=O)C(=O)N2c1ccccc1
InChIInChI=1S/C27H23NO5/c1-2-32-26(31)27-20-17-13-14-18(15-17)24(20)33-23(16-9-5-3-6-10-16)21(27)22(29)25(30)28(27)19-11-7-4-8-12-19/h3-14,17-18,20,24H,2,15H2,1H3/t17-,18-,20+,24-,27+/m0/s1
InChIKeyMZQHFXGRJOXEQH-IEOCRODWSA-N
XLogP3.54
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1R,2S,3R,10S,11R)-5,6-dioxo-4,8-diphenyl-9-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-7,12-diene-3-carboxylate with MolForge

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Related Compounds

ethyl (1S,2R,9R)-4,5-dioxo-3,7-diphenyl-8,10-dioxa-3-azatricyclo[7.3.0.02,6]dodec-6-ene-2-carboxylate
CID 10812012
ethyl (1R,2R,9R)-4,5-dioxo-3,7-diphenyl-8,10-dioxa-3-azatricyclo[7.4.0.02,6]tridec-6-ene-2-carboxylate
CID 6576981
ethyl (6R,7aR)-6-ethoxy-2,3-dioxo-1,4-diphenyl-6,7-dihydropyrano[4,3-b]pyrrole-7a-carboxylate
CID 10938724
ethyl 3-bromo-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 2891433
ethyl (2R)-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 98459518
ethyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate
CID 71696740
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CID 86700962
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ethyl 1-(2-oxocyclohexyl)-2,3-diphenylcycloprop-2-ene-1-carboxylate
CID 91741060
ethyl (2S,3R)-3-methyl-4,5-dioxo-1,2-diphenylpyrrolidine-3-carboxylate
CID 14868335
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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,3R,10S,11R)-5,6-dioxo-4,8-diphenyl-9-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-7,12-diene-3-carboxylate?
The IUPAC name of ethyl (1R,2S,3R,10S,11R)-5,6-dioxo-4,8-diphenyl-9-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-7,12-diene-3-carboxylate (CID 98336235) is ethyl (1R,2S,3R,10S,11R)-5,6-dioxo-4,8-diphenyl-9-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-7,12-diene-3-carboxylate.
What is the SMILES notation for ethyl (1R,2S,3R,10S,11R)-5,6-dioxo-4,8-diphenyl-9-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-7,12-diene-3-carboxylate?
The canonical SMILES for ethyl (1R,2S,3R,10S,11R)-5,6-dioxo-4,8-diphenyl-9-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-7,12-diene-3-carboxylate is CCOC(=O)[C@]12C(=C(c3ccccc3)O[C@@H]3[C@H]1[C@H]1C=C[C@H]3C1)C(=O)C(=O)N2c1ccccc1.
What is the InChIKey of ethyl (1R,2S,3R,10S,11R)-5,6-dioxo-4,8-diphenyl-9-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-7,12-diene-3-carboxylate?
The InChIKey is MZQHFXGRJOXEQH-IEOCRODWSA-N. The full InChI is InChI=1S/C27H23NO5/c1-2-32-26(31)27-20-17-13-14-18(15-17)24(20)33-23(16-9-5-3-6-10-16)21(27)22(29)25(30)28(27)19-11-7-4-8-12-19/h3-14,17-18,20,24H,2,15H2,1H3/t17-,18-,20+,24-,27+/m0/s1.
What are the key properties of ethyl (1R,2S,3R,10S,11R)-5,6-dioxo-4,8-diphenyl-9-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-7,12-diene-3-carboxylate?
ethyl (1R,2S,3R,10S,11R)-5,6-dioxo-4,8-diphenyl-9-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-7,12-diene-3-carboxylate has a molecular weight of 441.48 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,3R,10S,11R)-5,6-dioxo-4,8-diphenyl-9-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-7,12-diene-3-carboxylate is sourced from PubChem (CID 98336235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).