5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C26H25FN6O — CID 122686457

IUPAC5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3c(F)nccc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C26H25FN6O/c1-16-24(32(2)31-30-16)19-14-21-23(29-15-19)22-20(8-11-28-26(22)27)33(21)25(17-6-4-3-5-7-17)18-9-12-34-13-10-18/h3-8,11,14-15,18,25H,9-10,12-13H2,1-2H3
InChIKeyAMUDQYAAKNWSBS-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.84
Rot. Bonds4

About 5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 122686457) has the molecular formula C26H25FN6O and a molecular weight of 456.53 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-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)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID122686457
Molecular FormulaC26H25FN6O
Molecular Weight456.53 g/mol
Exact Mass456.21
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3c(F)nccc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C26H25FN6O/c1-16-24(32(2)31-30-16)19-14-21-23(29-15-19)22-20(8-11-28-26(22)27)33(21)25(17-6-4-3-5-7-17)18-9-12-34-13-10-18/h3-8,11,14-15,18,25H,9-10,12-13H2,1-2H3
InChIKeyAMUDQYAAKNWSBS-UHFFFAOYSA-N
XLogP4.84
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.84
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)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
3-(4-Fluorophenyl)-1-hydroxyethyl-2-pyridin-4-yl-1H-pyrrolo[3,2-b]pyridine
CID 23647184

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-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)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 122686457) is 5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-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)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-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)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1nnn(C)c1-c1cnc2c3c(F)nccc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is AMUDQYAAKNWSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O/c1-16-24(32(2)31-30-16)19-14-21-23(29-15-19)22-20(8-11-28-26(22)27)33(21)25(17-6-4-3-5-7-17)18-9-12-34-13-10-18/h3-8,11,14-15,18,25H,9-10,12-13H2,1-2H3.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 456.53 g/mol, XLogP of 4.84, 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)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 122686457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).