5-(3,5-dimethyltriazol-4-yl)-13-methoxy-10-methylsulfonyl-8-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C28H27F3N6O4S — CID 138403645

IUPAC5-(3,5-dimethyltriazol-4-yl)-13-methoxy-10-methylsulfonyl-8-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)nnn3C)cc1n2C(c1c(F)cc(F)cc1F)C1CCOCC1
InChIInChI=1S/C28H27F3N6O4S/c1-14-25(36(2)35-34-14)16-9-20-24(32-12-16)23-27(21(42(4,38)39)13-33-28(23)40-3)37(20)26(15-5-7-41-8-6-15)22-18(30)10-17(29)11-19(22)31/h9-13,15,26H,5-8H2,1-4H3
InChIKeyCTVXHWAISPONFR-UHFFFAOYSA-N
MW600.62 g/mol
LogP4.53
Rot. Bonds6

About 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-10-methylsulfonyl-8-[oxan-4-yl-(2,4,6-trifluorophenyl)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-methoxy-10-methylsulfonyl-8-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 138403645) has the molecular formula C28H27F3N6O4S and a molecular weight of 600.62 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-10-methylsulfonyl-8-[oxan-4-yl-(2,4,6-trifluorophenyl)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-methoxy-10-methylsulfonyl-8-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID138403645
Molecular FormulaC28H27F3N6O4S
Molecular Weight600.62 g/mol
Exact Mass600.18
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-13-methoxy-10-methylsulfonyl-8-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)nnn3C)cc1n2C(c1c(F)cc(F)cc1F)C1CCOCC1
InChIInChI=1S/C28H27F3N6O4S/c1-14-25(36(2)35-34-14)16-9-20-24(32-12-16)23-27(21(42(4,38)39)13-33-28(23)40-3)37(20)26(15-5-7-41-8-6-15)22-18(30)10-17(29)11-19(22)31/h9-13,15,26H,5-8H2,1-4H3
InChIKeyCTVXHWAISPONFR-UHFFFAOYSA-N
XLogP4.53
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.62
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-10-methylsulfonyl-8-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Related Compounds

US9725449, Example 81
CID 122686372
US9725449, Example 48
CID 122686479
US9725449, Example 52
CID 122686553
US9725449, Example 49
CID 122686579
US9725449, Example 30
CID 122686604
US9725449, Example 50
CID 122686829
US10683290, Example 28
CID 122688390
US9725449, Example 112
CID 122694839
US9725449, Example 301
CID 122694923
US9725449, Example 62
CID 138403632
US9725449, Example 63
CID 138403633
US9725449, Example 64
CID 138403634

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-10-methylsulfonyl-8-[oxan-4-yl-(2,4,6-trifluorophenyl)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-methoxy-10-methylsulfonyl-8-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 138403645) is 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-10-methylsulfonyl-8-[oxan-4-yl-(2,4,6-trifluorophenyl)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-methoxy-10-methylsulfonyl-8-[oxan-4-yl-(2,4,6-trifluorophenyl)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-methoxy-10-methylsulfonyl-8-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is COc1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)nnn3C)cc1n2C(c1c(F)cc(F)cc1F)C1CCOCC1.
What is the InChIKey of 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-10-methylsulfonyl-8-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is CTVXHWAISPONFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O4S/c1-14-25(36(2)35-34-14)16-9-20-24(32-12-16)23-27(21(42(4,38)39)13-33-28(23)40-3)37(20)26(15-5-7-41-8-6-15)22-18(30)10-17(29)11-19(22)31/h9-13,15,26H,5-8H2,1-4H3.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-10-methylsulfonyl-8-[oxan-4-yl-(2,4,6-trifluorophenyl)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-methoxy-10-methylsulfonyl-8-[oxan-4-yl-(2,4,6-trifluorophenyl)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 600.62 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-10-methylsulfonyl-8-[oxan-4-yl-(2,4,6-trifluorophenyl)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 138403645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).