ethyl (2R,11R,12S,13R)-5-chloro-13,18-dimethyl-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

C24H23ClN2O5 — CID 25102464

IUPACethyl (2R,11R,12S,13R)-5-chloro-13,18-dimethyl-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(Cl)cc3[C@@H]2N2C(=O)c3ccc(C)cc3NC(=O)[C@@]12C
InChIInChI=1S/C24H23ClN2O5/c1-4-31-22(29)19-16-11-32-18-8-6-13(25)10-15(18)20(16)27-21(28)14-7-5-12(2)9-17(14)26-23(30)24(19,27)3/h5-10,16,19-20H,4,11H2,1-3H3,(H,26,30)/t16-,19-,20+,24-/m1/s1
InChIKeyJQWDPXUFXISPNN-AYFLJRIOSA-N
MW454.91 g/mol
LogP3.74
Rot. Bonds2

About ethyl (2R,11R,12S,13R)-5-chloro-13,18-dimethyl-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-chloro-13,18-dimethyl-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 25102464) has the molecular formula C24H23ClN2O5 and a molecular weight of 454.91 g/mol. Its IUPAC name is ethyl (2R,11R,12S,13R)-5-chloro-13,18-dimethyl-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-chloro-13,18-dimethyl-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 CID25102464
Molecular FormulaC24H23ClN2O5
Molecular Weight454.91 g/mol
Exact Mass454.13
IUPAC Nameethyl (2R,11R,12S,13R)-5-chloro-13,18-dimethyl-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(Cl)cc3[C@@H]2N2C(=O)c3ccc(C)cc3NC(=O)[C@@]12C
InChIInChI=1S/C24H23ClN2O5/c1-4-31-22(29)19-16-11-32-18-8-6-13(25)10-15(18)20(16)27-21(28)14-7-5-12(2)9-17(14)26-23(30)24(19,27)3/h5-10,16,19-20H,4,11H2,1-3H3,(H,26,30)/t16-,19-,20+,24-/m1/s1
InChIKeyJQWDPXUFXISPNN-AYFLJRIOSA-N
XLogP3.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2R,11R,12S,13R)-5-chloro-13,18-dimethyl-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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Related Compounds

ethyl (2R,11R,12S,13R)-5,18-dichloro-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 25102455
ethyl (2R,11R,12S,13R)-19-chloro-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16(21),17,19-hexaene-12-carboxylate
CID 25102457
(2R,11R,12R,13R)-19-bromo-5-chloro-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione
CID 25102460
ethyl (2R,11R,12S,13R)-13,18-dimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16(21),17,19-hexaene-12-carboxylate
CID 25102462
ethyl (2R,11R,12S,13R)-5,19-dibromo-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 25102463
(2R,11R,12R,13R)-18-chloro-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16(21),17,19-hexaene-14,22-dione
CID 25102465
ethyl (2R,11R,12S,13R)-5-methoxy-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-12-carboxylate
CID 25102466
ethyl (2R,11R,12S,13R)-19-fluoro-5,13-dimethyl-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 25102467
(2R,11R,12R,13R)-19-chloro-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16(21),17,19-hexaene-14,22-dione
CID 25102468
ethyl (2R,11R,12S,13R)-18-chloro-5-methoxy-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 25102470
ethyl (2R,11R,12S,13R)-5-chloro-19-fluoro-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 25102476
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,11R,12S,13R)-5-chloro-13,18-dimethyl-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-chloro-13,18-dimethyl-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 25102464) is ethyl (2R,11R,12S,13R)-5-chloro-13,18-dimethyl-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-chloro-13,18-dimethyl-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-chloro-13,18-dimethyl-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(Cl)cc3[C@@H]2N2C(=O)c3ccc(C)cc3NC(=O)[C@@]12C.
What is the InChIKey of ethyl (2R,11R,12S,13R)-5-chloro-13,18-dimethyl-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 JQWDPXUFXISPNN-AYFLJRIOSA-N. The full InChI is InChI=1S/C24H23ClN2O5/c1-4-31-22(29)19-16-11-32-18-8-6-13(25)10-15(18)20(16)27-21(28)14-7-5-12(2)9-17(14)26-23(30)24(19,27)3/h5-10,16,19-20H,4,11H2,1-3H3,(H,26,30)/t16-,19-,20+,24-/m1/s1.
What are the key properties of ethyl (2R,11R,12S,13R)-5-chloro-13,18-dimethyl-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-chloro-13,18-dimethyl-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 454.91 g/mol, XLogP of 3.74, 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-chloro-13,18-dimethyl-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 25102464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).