ethyl (1R,10R,11R,12S)-4-bromo-14-(4-bromophenyl)-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate

C23H20Br2N2O5 — CID 24790018

IUPACethyl (1R,10R,11R,12S)-4-bromo-14-(4-bromophenyl)-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(Br)cc3)C(=O)[C@]12C
InChIInChI=1S/C23H20Br2N2O5/c1-3-31-20(28)18-16-11-32-17-9-6-13(25)10-15(17)19(16)27-22(30)26(21(29)23(18,27)2)14-7-4-12(24)5-8-14/h4-10,16,18-19H,3,11H2,1-2H3/t16-,18+,19+,23+/m1/s1
InChIKeyZDGSPOIQGPOOKY-LDQAXMLRSA-N
MW564.23 g/mol
LogP4.68
Rot. Bonds3

About ethyl (1R,10R,11R,12S)-4-bromo-14-(4-bromophenyl)-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate

ethyl (1R,10R,11R,12S)-4-bromo-14-(4-bromophenyl)-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate (PubChem CID 24790018) has the molecular formula C23H20Br2N2O5 and a molecular weight of 564.23 g/mol. Its IUPAC name is ethyl (1R,10R,11R,12S)-4-bromo-14-(4-bromophenyl)-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate.

Molecular Properties

Compound Nameethyl (1R,10R,11R,12S)-4-bromo-14-(4-bromophenyl)-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate
PubChem CID24790018
Molecular FormulaC23H20Br2N2O5
Molecular Weight564.23 g/mol
Exact Mass561.97
IUPAC Nameethyl (1R,10R,11R,12S)-4-bromo-14-(4-bromophenyl)-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(Br)cc3)C(=O)[C@]12C
InChIInChI=1S/C23H20Br2N2O5/c1-3-31-20(28)18-16-11-32-17-9-6-13(25)10-15(17)19(16)27-22(30)26(21(29)23(18,27)2)14-7-4-12(24)5-8-14/h4-10,16,18-19H,3,11H2,1-2H3/t16-,18+,19+,23+/m1/s1
InChIKeyZDGSPOIQGPOOKY-LDQAXMLRSA-N
XLogP4.68
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.23
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1R,10R,11R,12S)-4-bromo-14-(4-bromophenyl)-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,10R,11R,12S)-4-bromo-14-(4-bromophenyl)-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate?
The IUPAC name of ethyl (1R,10R,11R,12S)-4-bromo-14-(4-bromophenyl)-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate (CID 24790018) is ethyl (1R,10R,11R,12S)-4-bromo-14-(4-bromophenyl)-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate.
What is the SMILES notation for ethyl (1R,10R,11R,12S)-4-bromo-14-(4-bromophenyl)-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate?
The canonical SMILES for ethyl (1R,10R,11R,12S)-4-bromo-14-(4-bromophenyl)-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate is CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(Br)cc3)C(=O)[C@]12C.
What is the InChIKey of ethyl (1R,10R,11R,12S)-4-bromo-14-(4-bromophenyl)-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate?
The InChIKey is ZDGSPOIQGPOOKY-LDQAXMLRSA-N. The full InChI is InChI=1S/C23H20Br2N2O5/c1-3-31-20(28)18-16-11-32-17-9-6-13(25)10-15(17)19(16)27-22(30)26(21(29)23(18,27)2)14-7-4-12(24)5-8-14/h4-10,16,18-19H,3,11H2,1-2H3/t16-,18+,19+,23+/m1/s1.
What are the key properties of ethyl (1R,10R,11R,12S)-4-bromo-14-(4-bromophenyl)-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate?
ethyl (1R,10R,11R,12S)-4-bromo-14-(4-bromophenyl)-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate has a molecular weight of 564.23 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,10R,11R,12S)-4-bromo-14-(4-bromophenyl)-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate is sourced from PubChem (CID 24790018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).