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

C29H31FN6O5S — CID 138403633

IUPAC2-[[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]oxy]ethanol
SMILESCc1nnn(C)c1-c1cnc2c3c(OCCO)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C29H31FN6O5S/c1-17-26(35(2)34-33-17)19-14-22-25(31-15-19)24-28(23(42(3,38)39)16-32-29(24)41-13-10-37)36(22)27(18-8-11-40-12-9-18)20-6-4-5-7-21(20)30/h4-7,14-16,18,27,37H,8-13H2,1-3H3/t27-/m0/s1
InChIKeyJPHVIQBQWCFFOD-MHZLTWQESA-N
MW594.67 g/mol
LogP3.62
Rot. Bonds8

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

2-[[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]oxy]ethanol (PubChem CID 138403633) has the molecular formula C29H31FN6O5S and a molecular weight of 594.67 g/mol. Its IUPAC name is 2-[[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]oxy]ethanol.

Molecular Properties

Compound Name2-[[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]oxy]ethanol
PubChem CID138403633
Molecular FormulaC29H31FN6O5S
Molecular Weight594.67 g/mol
Exact Mass594.21
IUPAC Name2-[[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]oxy]ethanol
SMILESCc1nnn(C)c1-c1cnc2c3c(OCCO)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C29H31FN6O5S/c1-17-26(35(2)34-33-17)19-14-22-25(31-15-19)24-28(23(42(3,38)39)16-32-29(24)41-13-10-37)36(22)27(18-8-11-40-12-9-18)20-6-4-5-7-21(20)30/h4-7,14-16,18,27,37H,8-13H2,1-3H3/t27-/m0/s1
InChIKeyJPHVIQBQWCFFOD-MHZLTWQESA-N
XLogP3.62
TPSA134.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]oxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]oxy]ethanol?
The IUPAC name of 2-[[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]oxy]ethanol (CID 138403633) is 2-[[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]oxy]ethanol.
What is the SMILES notation for 2-[[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]oxy]ethanol?
The canonical SMILES for 2-[[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]oxy]ethanol is Cc1nnn(C)c1-c1cnc2c3c(OCCO)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 2-[[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]oxy]ethanol?
The InChIKey is JPHVIQBQWCFFOD-MHZLTWQESA-N. The full InChI is InChI=1S/C29H31FN6O5S/c1-17-26(35(2)34-33-17)19-14-22-25(31-15-19)24-28(23(42(3,38)39)16-32-29(24)41-13-10-37)36(22)27(18-8-11-40-12-9-18)20-6-4-5-7-21(20)30/h4-7,14-16,18,27,37H,8-13H2,1-3H3/t27-/m0/s1.
What are the key properties of 2-[[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]oxy]ethanol?
2-[[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]oxy]ethanol has a molecular weight of 594.67 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]oxy]ethanol is sourced from PubChem (CID 138403633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).