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

C28H29FN6O4S — CID 122686553

IUPAC5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-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)cc1n2[C@H](c1ccc(F)cc1)C1CCOCC1
InChIInChI=1S/C28H29FN6O4S/c1-16-25(34(2)33-32-16)19-13-21-24(30-14-19)23-27(22(40(4,36)37)15-31-28(23)38-3)35(21)26(18-9-11-39-12-10-18)17-5-7-20(29)8-6-17/h5-8,13-15,18,26H,9-12H2,1-4H3/t26-/m1/s1
InChIKeyLXGHIBVUUAWMTD-AREMUKBSSA-N
MW564.64 g/mol
LogP4.26
Rot. Bonds6

About 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-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)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 122686553) has the molecular formula C28H29FN6O4S and a molecular weight of 564.64 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-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)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID122686553
Molecular FormulaC28H29FN6O4S
Molecular Weight564.64 g/mol
Exact Mass564.20
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-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)cc1n2[C@H](c1ccc(F)cc1)C1CCOCC1
InChIInChI=1S/C28H29FN6O4S/c1-16-25(34(2)33-32-16)19-13-21-24(30-14-19)23-27(22(40(4,36)37)15-31-28(23)38-3)35(21)26(18-9-11-39-12-10-18)17-5-7-20(29)8-6-17/h5-8,13-15,18,26H,9-12H2,1-4H3/t26-/m1/s1
InChIKeyLXGHIBVUUAWMTD-AREMUKBSSA-N
XLogP4.26
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-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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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-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)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 122686553) is 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-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)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-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)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-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)cc1n2[C@H](c1ccc(F)cc1)C1CCOCC1.
What is the InChIKey of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is LXGHIBVUUAWMTD-AREMUKBSSA-N. The full InChI is InChI=1S/C28H29FN6O4S/c1-16-25(34(2)33-32-16)19-13-21-24(30-14-19)23-27(22(40(4,36)37)15-31-28(23)38-3)35(21)26(18-9-11-39-12-10-18)17-5-7-20(29)8-6-17/h5-8,13-15,18,26H,9-12H2,1-4H3/t26-/m1/s1.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-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)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 564.64 g/mol, XLogP of 4.26, 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)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 122686553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).