(2R,11E,13S)-13-ethyl-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione

C27H25F2N3O4 — CID 163576406

IUPAC(2R,11E,13S)-13-ethyl-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
SMILESCC[C@H]1/C=C/COc2c(ccc(F)c2F)[C@@H](c2ccccc2C)N2CN1C(=O)c1c(O)c(=O)ccn12
InChIInChI=1S/C27H25F2N3O4/c1-3-17-8-6-14-36-26-19(10-11-20(28)22(26)29)23(18-9-5-4-7-16(18)2)32-15-30(17)27(35)24-25(34)21(33)12-13-31(24)32/h4-13,17,23,34H,3,14-15H2,1-2H3/b8-6+/t17-,23+/m0/s1
InChIKeyGDVMWTJVEWLGRL-UUHZOMLHSA-N
MW493.51 g/mol
LogP4.01
Rot. Bonds2

About (2R,11E,13S)-13-ethyl-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione

(2R,11E,13S)-13-ethyl-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione (PubChem CID 163576406) has the molecular formula C27H25F2N3O4 and a molecular weight of 493.51 g/mol. Its IUPAC name is (2R,11E,13S)-13-ethyl-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione.

Molecular Properties

Compound Name(2R,11E,13S)-13-ethyl-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
PubChem CID163576406
Molecular FormulaC27H25F2N3O4
Molecular Weight493.51 g/mol
Exact Mass493.18
IUPAC Name(2R,11E,13S)-13-ethyl-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
SMILESCC[C@H]1/C=C/COc2c(ccc(F)c2F)[C@@H](c2ccccc2C)N2CN1C(=O)c1c(O)c(=O)ccn12
InChIInChI=1S/C27H25F2N3O4/c1-3-17-8-6-14-36-26-19(10-11-20(28)22(26)29)23(18-9-5-4-7-16(18)2)32-15-30(17)27(35)24-25(34)21(33)12-13-31(24)32/h4-13,17,23,34H,3,14-15H2,1-2H3/b8-6+/t17-,23+/m0/s1
InChIKeyGDVMWTJVEWLGRL-UUHZOMLHSA-N
XLogP4.01
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,11E,13S)-13-ethyl-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione with MolForge

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Related Compounds

(2S,11E,13S)-7-chloro-13-ethyl-6-fluoro-17-hydroxy-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
CID 167028260
(2S,11E,13S)-6,7-difluoro-17-hydroxy-13-(methoxymethyl)-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
CID 167283482
(11Z)-6,7-difluoro-17-hydroxy-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(11E)-13-ethyl-7-fluoro-17-hydroxy-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(11E)-13-ethyl-17-hydroxy-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-15,18-dione;(11Z)-7-fluoro-17-hydroxy-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(11Z)-17-hydroxy-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-15,18-dione
CID 164952553
(2S,11E)-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)spiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione;(2R,11E)-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)spiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione
CID 165110363
(2S,11E)-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)spiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione
CID 164607663
(2S,13R)-13-ethyl-6,7-difluoro-17-hydroxy-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,16,19-pentaene-15,18-dione;(2R,13S)-13-ethyl-6,7-difluoro-17-hydroxy-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,16,19-pentaene-15,18-dione
CID 165107985
(2R,11E,13R)-7-fluoro-17-hydroxy-13-methyl-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
CID 149376309
(2S,11E,13R)-7-fluoro-17-hydroxy-13-methyl-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
CID 164607628
(2S,11E,13R)-7-fluoro-17-hydroxy-2-phenyl-13-propan-2-yl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;methane
CID 165021072
(12E)-11-ethyl-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione
CID 147624094
(2S,11Z)-6,7-difluoro-17-hydroxy-2-(4-methylthiophen-2-yl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
CID 166764911
(2S,11Z)-6,7-difluoro-17-hydroxy-2-thiophen-2-yl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
CID 166764905

Frequently Asked Questions

What is the IUPAC name of (2R,11E,13S)-13-ethyl-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?
The IUPAC name of (2R,11E,13S)-13-ethyl-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione (CID 163576406) is (2R,11E,13S)-13-ethyl-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione.
What is the SMILES notation for (2R,11E,13S)-13-ethyl-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?
The canonical SMILES for (2R,11E,13S)-13-ethyl-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione is CC[C@H]1/C=C/COc2c(ccc(F)c2F)[C@@H](c2ccccc2C)N2CN1C(=O)c1c(O)c(=O)ccn12.
What is the InChIKey of (2R,11E,13S)-13-ethyl-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?
The InChIKey is GDVMWTJVEWLGRL-UUHZOMLHSA-N. The full InChI is InChI=1S/C27H25F2N3O4/c1-3-17-8-6-14-36-26-19(10-11-20(28)22(26)29)23(18-9-5-4-7-16(18)2)32-15-30(17)27(35)24-25(34)21(33)12-13-31(24)32/h4-13,17,23,34H,3,14-15H2,1-2H3/b8-6+/t17-,23+/m0/s1.
What are the key properties of (2R,11E,13S)-13-ethyl-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?
(2R,11E,13S)-13-ethyl-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione has a molecular weight of 493.51 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11E,13S)-13-ethyl-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione is sourced from PubChem (CID 163576406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).