ethyl (2R,11R,12S,13R)-5-bromo-18-chloro-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-12-carboxylate

C23H20BrClN2O5 — CID 25102477

IUPACethyl (2R,11R,12S,13R)-5-bromo-18-chloro-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-12-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)c3ccc(Cl)cc3NC(=O)[C@@]12C
InChIInChI=1S/C23H20BrClN2O5/c1-3-31-21(29)18-15-10-32-17-7-4-11(24)8-14(17)19(15)27-20(28)13-6-5-12(25)9-16(13)26-22(30)23(18,27)2/h4-9,15,18-19H,3,10H2,1-2H3,(H,26,30)/t15-,18-,19+,23-/m1/s1
InChIKeyQTZGBUPZPWXFPX-JYISGYRJSA-N
MW519.78 g/mol
LogP4.20
Rot. Bonds2

About ethyl (2R,11R,12S,13R)-5-bromo-18-chloro-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-12-carboxylate

ethyl (2R,11R,12S,13R)-5-bromo-18-chloro-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-12-carboxylate (PubChem CID 25102477) has the molecular formula C23H20BrClN2O5 and a molecular weight of 519.78 g/mol. Its IUPAC name is ethyl (2R,11R,12S,13R)-5-bromo-18-chloro-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-12-carboxylate.

Molecular Properties

Compound Nameethyl (2R,11R,12S,13R)-5-bromo-18-chloro-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-12-carboxylate
PubChem CID25102477
Molecular FormulaC23H20BrClN2O5
Molecular Weight519.78 g/mol
Exact Mass518.02
IUPAC Nameethyl (2R,11R,12S,13R)-5-bromo-18-chloro-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-12-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)c3ccc(Cl)cc3NC(=O)[C@@]12C
InChIInChI=1S/C23H20BrClN2O5/c1-3-31-21(29)18-15-10-32-17-7-4-11(24)8-14(17)19(15)27-20(28)13-6-5-12(25)9-16(13)26-22(30)23(18,27)2/h4-9,15,18-19H,3,10H2,1-2H3,(H,26,30)/t15-,18-,19+,23-/m1/s1
InChIKeyQTZGBUPZPWXFPX-JYISGYRJSA-N
XLogP4.20
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.78
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2R,11R,12S,13R)-5-bromo-18-chloro-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,11R,12S,13R)-5-bromo-18-chloro-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-12-carboxylate?
The IUPAC name of ethyl (2R,11R,12S,13R)-5-bromo-18-chloro-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-12-carboxylate (CID 25102477) is ethyl (2R,11R,12S,13R)-5-bromo-18-chloro-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-12-carboxylate.
What is the SMILES notation for ethyl (2R,11R,12S,13R)-5-bromo-18-chloro-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-12-carboxylate?
The canonical SMILES for ethyl (2R,11R,12S,13R)-5-bromo-18-chloro-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-12-carboxylate is CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)c3ccc(Cl)cc3NC(=O)[C@@]12C.
What is the InChIKey of ethyl (2R,11R,12S,13R)-5-bromo-18-chloro-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-12-carboxylate?
The InChIKey is QTZGBUPZPWXFPX-JYISGYRJSA-N. The full InChI is InChI=1S/C23H20BrClN2O5/c1-3-31-21(29)18-15-10-32-17-7-4-11(24)8-14(17)19(15)27-20(28)13-6-5-12(25)9-16(13)26-22(30)23(18,27)2/h4-9,15,18-19H,3,10H2,1-2H3,(H,26,30)/t15-,18-,19+,23-/m1/s1.
What are the key properties of ethyl (2R,11R,12S,13R)-5-bromo-18-chloro-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-12-carboxylate?
ethyl (2R,11R,12S,13R)-5-bromo-18-chloro-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-12-carboxylate has a molecular weight of 519.78 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,11R,12S,13R)-5-bromo-18-chloro-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-12-carboxylate is sourced from PubChem (CID 25102477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).