(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

C25H22FN3O4 — CID 149376309

IUPAC(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
SMILESC[C@@H]1/C=C/COc2c(F)cccc2[C@@H](c2ccccc2)N2CN1C(=O)c1c(O)c(=O)ccn12
InChIInChI=1S/C25H22FN3O4/c1-16-7-6-14-33-24-18(10-5-11-19(24)26)21(17-8-3-2-4-9-17)29-15-27(16)25(32)22-23(31)20(30)12-13-28(22)29/h2-13,16,21,31H,14-15H2,1H3/b7-6+/t16-,21-/m1/s1
InChIKeyYKUJKHVTVZBHIZ-IEDAUISUSA-N
MW447.47 g/mol
LogP3.17
Rot. Bonds1

About (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

(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 (PubChem CID 149376309) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID149376309
Molecular FormulaC25H22FN3O4
Molecular Weight447.47 g/mol
Exact Mass447.16
IUPAC Name(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
SMILESC[C@@H]1/C=C/COc2c(F)cccc2[C@@H](c2ccccc2)N2CN1C(=O)c1c(O)c(=O)ccn12
InChIInChI=1S/C25H22FN3O4/c1-16-7-6-14-33-24-18(10-5-11-19(24)26)21(17-8-3-2-4-9-17)29-15-27(16)25(32)22-23(31)20(30)12-13-28(22)29/h2-13,16,21,31H,14-15H2,1H3/b7-6+/t16-,21-/m1/s1
InChIKeyYKUJKHVTVZBHIZ-IEDAUISUSA-N
XLogP3.17
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(2R,11E)-7-chloro-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
CID 167028060
(2S,11Z)-7-chloro-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
CID 164607579
(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
(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
(2S,11E)-6,7-difluoro-17-hydroxy-2-phenylspiro[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;sulfane
CID 165023247
(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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1/C=C/COc2c(F)cccc2[C@@H](c2ccccc2)N2CN1C(=O)c1c(O)c(=O)ccn12.
What is the InChIKey of (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?
The InChIKey is YKUJKHVTVZBHIZ-IEDAUISUSA-N. The full InChI is InChI=1S/C25H22FN3O4/c1-16-7-6-14-33-24-18(10-5-11-19(24)26)21(17-8-3-2-4-9-17)29-15-27(16)25(32)22-23(31)20(30)12-13-28(22)29/h2-13,16,21,31H,14-15H2,1H3/b7-6+/t16-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 447.47 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 149376309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).