5-(3,5-dimethyltriazol-4-yl)-10-methoxy-8-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C27H25F3N6O2 — CID 122686402

IUPAC5-(3,5-dimethyltriazol-4-yl)-10-methoxy-8-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1nccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3c(F)cc(F)cc3F)C3CCOCC3)c12
InChIInChI=1S/C27H25F3N6O2/c1-14-24(35(2)34-33-14)16-10-21-23(32-13-16)18-4-7-31-27(37-3)26(18)36(21)25(15-5-8-38-9-6-15)22-19(29)11-17(28)12-20(22)30/h4,7,10-13,15,25H,5-6,8-9H2,1-3H3
InChIKeyQVHKNJLZHBDUSF-UHFFFAOYSA-N
MW522.53 g/mol
LogP5.13
Rot. Bonds5

About 5-(3,5-dimethyltriazol-4-yl)-10-methoxy-8-[oxan-4-yl-(2,4,6-trifluorophenyl)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-methoxy-8-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 122686402) has the molecular formula C27H25F3N6O2 and a molecular weight of 522.53 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-10-methoxy-8-[oxan-4-yl-(2,4,6-trifluorophenyl)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-methoxy-8-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID122686402
Molecular FormulaC27H25F3N6O2
Molecular Weight522.53 g/mol
Exact Mass522.20
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-10-methoxy-8-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1nccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3c(F)cc(F)cc3F)C3CCOCC3)c12
InChIInChI=1S/C27H25F3N6O2/c1-14-24(35(2)34-33-14)16-10-21-23(32-13-16)18-4-7-31-27(37-3)26(18)36(21)25(15-5-8-38-9-6-15)22-19(29)11-17(28)12-20(22)30/h4,7,10-13,15,25H,5-6,8-9H2,1-3H3
InChIKeyQVHKNJLZHBDUSF-UHFFFAOYSA-N
XLogP5.13
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-(3,5-dimethyltriazol-4-yl)-10-methoxy-8-[oxan-4-yl-(2,4,6-trifluorophenyl)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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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-10-methoxy-8-[oxan-4-yl-(2,4,6-trifluorophenyl)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-methoxy-8-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 122686402) is 5-(3,5-dimethyltriazol-4-yl)-10-methoxy-8-[oxan-4-yl-(2,4,6-trifluorophenyl)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-methoxy-8-[oxan-4-yl-(2,4,6-trifluorophenyl)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-methoxy-8-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is COc1nccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3c(F)cc(F)cc3F)C3CCOCC3)c12.
What is the InChIKey of 5-(3,5-dimethyltriazol-4-yl)-10-methoxy-8-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is QVHKNJLZHBDUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2/c1-14-24(35(2)34-33-14)16-10-21-23(32-13-16)18-4-7-31-27(37-3)26(18)36(21)25(15-5-8-38-9-6-15)22-19(29)11-17(28)12-20(22)30/h4,7,10-13,15,25H,5-6,8-9H2,1-3H3.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-10-methoxy-8-[oxan-4-yl-(2,4,6-trifluorophenyl)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-methoxy-8-[oxan-4-yl-(2,4,6-trifluorophenyl)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 522.53 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyltriazol-4-yl)-10-methoxy-8-[oxan-4-yl-(2,4,6-trifluorophenyl)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 122686402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).