5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C26H24F2N6O — CID 122686590

IUPAC5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccnc(F)c3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C26H24F2N6O/c1-15-23(33(2)32-31-15)17-13-21-22(30-14-17)19-7-10-29-26(28)25(19)34(21)24(16-8-11-35-12-9-16)18-5-3-4-6-20(18)27/h3-7,10,13-14,16,24H,8-9,11-12H2,1-2H3/t24-/m0/s1
InChIKeyVDNCODSYGQWCGQ-DEOSSOPVSA-N
MW474.52 g/mol
LogP4.98
Rot. Bonds4

About 5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 122686590) has the molecular formula C26H24F2N6O and a molecular weight of 474.52 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID122686590
Molecular FormulaC26H24F2N6O
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccnc(F)c3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C26H24F2N6O/c1-15-23(33(2)32-31-15)17-13-21-22(30-14-17)19-7-10-29-26(28)25(19)34(21)24(16-8-11-35-12-9-16)18-5-3-4-6-20(18)27/h3-7,10,13-14,16,24H,8-9,11-12H2,1-2H3/t24-/m0/s1
InChIKeyVDNCODSYGQWCGQ-DEOSSOPVSA-N
XLogP4.98
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Related Compounds

Bms-986158
CID 118196485
2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol
CID 122688442
2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
CID 121422524
2-[6-fluoro-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 91810827
US10683290, Example 11
CID 122688381
US10683290, Example 20
CID 122688409
Bet-IN-12
CID 153697670
2-[3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 153697687
2-[8-fluoro-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
CID 154022894
CID 137448679
CID 137448679
4-[3-(4-fluorophenyl)-1-(1-methoxyethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridine
CID 23647183
2-[6-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 164608862

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 122686590) is 5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1nnn(C)c1-c1cnc2c3ccnc(F)c3n([C@H](c3ccccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is VDNCODSYGQWCGQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24F2N6O/c1-15-23(33(2)32-31-15)17-13-21-22(30-14-17)19-7-10-29-26(28)25(19)34(21)24(16-8-11-35-12-9-16)18-5-3-4-6-20(18)27/h3-7,10,13-14,16,24H,8-9,11-12H2,1-2H3/t24-/m0/s1.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 474.52 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 122686590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).