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

C23H21BrN2O5 — CID 24790014

IUPACethyl (1R,10R,11R,12R)-4-bromo-12-methyl-13,15-dioxo-14-phenyl-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(c3ccccc3)C(=O)[C@@]12C
InChIInChI=1S/C23H21BrN2O5/c1-3-30-20(27)18-16-12-31-17-10-9-13(24)11-15(17)19(16)26-22(29)25(21(28)23(18,26)2)14-7-5-4-6-8-14/h4-11,16,18-19H,3,12H2,1-2H3/t16-,18+,19+,23-/m1/s1
InChIKeyXDELYZXWAKZBIT-ZQDYSYBYSA-N
MW485.33 g/mol
LogP3.92
Rot. Bonds3

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

ethyl (1R,10R,11R,12R)-4-bromo-12-methyl-13,15-dioxo-14-phenyl-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate (PubChem CID 24790014) has the molecular formula C23H21BrN2O5 and a molecular weight of 485.33 g/mol. Its IUPAC name is ethyl (1R,10R,11R,12R)-4-bromo-12-methyl-13,15-dioxo-14-phenyl-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,12R)-4-bromo-12-methyl-13,15-dioxo-14-phenyl-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate
PubChem CID24790014
Molecular FormulaC23H21BrN2O5
Molecular Weight485.33 g/mol
Exact Mass484.06
IUPAC Nameethyl (1R,10R,11R,12R)-4-bromo-12-methyl-13,15-dioxo-14-phenyl-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(c3ccccc3)C(=O)[C@@]12C
InChIInChI=1S/C23H21BrN2O5/c1-3-30-20(27)18-16-12-31-17-10-9-13(24)11-15(17)19(16)26-22(29)25(21(28)23(18,26)2)14-7-5-4-6-8-14/h4-11,16,18-19H,3,12H2,1-2H3/t16-,18+,19+,23-/m1/s1
InChIKeyXDELYZXWAKZBIT-ZQDYSYBYSA-N
XLogP3.92
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.33
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1R,10R,11R,12R)-4-bromo-12-methyl-13,15-dioxo-14-phenyl-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,12R)-4-bromo-12-methyl-13,15-dioxo-14-phenyl-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,12R)-4-bromo-12-methyl-13,15-dioxo-14-phenyl-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate (CID 24790014) is ethyl (1R,10R,11R,12R)-4-bromo-12-methyl-13,15-dioxo-14-phenyl-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,12R)-4-bromo-12-methyl-13,15-dioxo-14-phenyl-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,12R)-4-bromo-12-methyl-13,15-dioxo-14-phenyl-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(c3ccccc3)C(=O)[C@@]12C.
What is the InChIKey of ethyl (1R,10R,11R,12R)-4-bromo-12-methyl-13,15-dioxo-14-phenyl-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate?
The InChIKey is XDELYZXWAKZBIT-ZQDYSYBYSA-N. The full InChI is InChI=1S/C23H21BrN2O5/c1-3-30-20(27)18-16-12-31-17-10-9-13(24)11-15(17)19(16)26-22(29)25(21(28)23(18,26)2)14-7-5-4-6-8-14/h4-11,16,18-19H,3,12H2,1-2H3/t16-,18+,19+,23-/m1/s1.
What are the key properties of ethyl (1R,10R,11R,12R)-4-bromo-12-methyl-13,15-dioxo-14-phenyl-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate?
ethyl (1R,10R,11R,12R)-4-bromo-12-methyl-13,15-dioxo-14-phenyl-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 485.33 g/mol, XLogP of 3.92, 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,12R)-4-bromo-12-methyl-13,15-dioxo-14-phenyl-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 24790014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).