ethyl (2R,11R,12S,13R)-18-fluoro-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

C24H23FN2O6 — CID 25102485

IUPACethyl (2R,11R,12S,13R)-18-fluoro-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
SMILESCCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)c3ccc(F)cc3NC(=O)[C@@]12C
InChIInChI=1S/C24H23FN2O6/c1-4-32-22(29)19-16-11-33-18-8-6-13(31-3)10-15(18)20(16)27-21(28)14-7-5-12(25)9-17(14)26-23(30)24(19,27)2/h5-10,16,19-20H,4,11H2,1-3H3,(H,26,30)/t16-,19-,20+,24-/m1/s1
InChIKeyWDQFJKNWXMSRGC-AYFLJRIOSA-N
MW454.45 g/mol
LogP2.93
Rot. Bonds3

About ethyl (2R,11R,12S,13R)-18-fluoro-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

ethyl (2R,11R,12S,13R)-18-fluoro-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 (PubChem CID 25102485) has the molecular formula C24H23FN2O6 and a molecular weight of 454.45 g/mol. Its IUPAC name is ethyl (2R,11R,12S,13R)-18-fluoro-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.

Molecular Properties

Compound Nameethyl (2R,11R,12S,13R)-18-fluoro-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
PubChem CID25102485
Molecular FormulaC24H23FN2O6
Molecular Weight454.45 g/mol
Exact Mass454.15
IUPAC Nameethyl (2R,11R,12S,13R)-18-fluoro-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
SMILESCCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)c3ccc(F)cc3NC(=O)[C@@]12C
InChIInChI=1S/C24H23FN2O6/c1-4-32-22(29)19-16-11-33-18-8-6-13(31-3)10-15(18)20(16)27-21(28)14-7-5-12(25)9-17(14)26-23(30)24(19,27)2/h5-10,16,19-20H,4,11H2,1-3H3,(H,26,30)/t16-,19-,20+,24-/m1/s1
InChIKeyWDQFJKNWXMSRGC-AYFLJRIOSA-N
XLogP2.93
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2R,11R,12S,13R)-18-fluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,11R,12S,13R)-18-fluoro-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?
The IUPAC name of ethyl (2R,11R,12S,13R)-18-fluoro-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 25102485) is ethyl (2R,11R,12S,13R)-18-fluoro-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.
What is the SMILES notation for ethyl (2R,11R,12S,13R)-18-fluoro-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?
The canonical SMILES for ethyl (2R,11R,12S,13R)-18-fluoro-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 is CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)c3ccc(F)cc3NC(=O)[C@@]12C.
What is the InChIKey of ethyl (2R,11R,12S,13R)-18-fluoro-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?
The InChIKey is WDQFJKNWXMSRGC-AYFLJRIOSA-N. The full InChI is InChI=1S/C24H23FN2O6/c1-4-32-22(29)19-16-11-33-18-8-6-13(31-3)10-15(18)20(16)27-21(28)14-7-5-12(25)9-17(14)26-23(30)24(19,27)2/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)-18-fluoro-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?
ethyl (2R,11R,12S,13R)-18-fluoro-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 has a molecular weight of 454.45 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,11R,12S,13R)-18-fluoro-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 is sourced from PubChem (CID 25102485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).