5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C27H27FN6O3S — CID 122686561

IUPAC5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3cc(S(C)(=O)=O)ncc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C27H27FN6O3S/c1-16-26(33(2)32-31-16)18-12-22-25(30-14-18)20-13-24(38(3,35)36)29-15-23(20)34(22)27(17-8-10-37-11-9-17)19-6-4-5-7-21(19)28/h4-7,12-15,17,27H,8-11H2,1-3H3/t27-/m0/s1
InChIKeyJIHFBJBXFUKSBW-MHZLTWQESA-N
MW534.62 g/mol
LogP4.25
Rot. Bonds5

About 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 122686561) has the molecular formula C27H27FN6O3S and a molecular weight of 534.62 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID122686561
Molecular FormulaC27H27FN6O3S
Molecular Weight534.62 g/mol
Exact Mass534.18
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3cc(S(C)(=O)=O)ncc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C27H27FN6O3S/c1-16-26(33(2)32-31-16)18-12-22-25(30-14-18)20-13-24(38(3,35)36)29-15-23(20)34(22)27(17-8-10-37-11-9-17)19-6-4-5-7-21(19)28/h4-7,12-15,17,27H,8-11H2,1-3H3/t27-/m0/s1
InChIKeyJIHFBJBXFUKSBW-MHZLTWQESA-N
XLogP4.25
TPSA104.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 122686561) is 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.
What is the SMILES notation for 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is Cc1nnn(C)c1-c1cnc2c3cc(S(C)(=O)=O)ncc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is JIHFBJBXFUKSBW-MHZLTWQESA-N. The full InChI is InChI=1S/C27H27FN6O3S/c1-16-26(33(2)32-31-16)18-12-22-25(30-14-18)20-13-24(38(3,35)36)29-15-23(20)34(22)27(17-8-10-37-11-9-17)19-6-4-5-7-21(19)28/h4-7,12-15,17,27H,8-11H2,1-3H3/t27-/m0/s1.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 534.62 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 122686561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).