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

C30H33FN6O4S — CID 138403642

IUPAC5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3c(OC(C)C)ncc(S(C)(=O)=O)c3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H33FN6O4S/c1-17(2)41-30-25-26-23(14-21(15-32-26)27-18(3)34-35-36(27)4)37(29(25)24(16-33-30)42(5,38)39)28(20-10-12-40-13-11-20)19-6-8-22(31)9-7-19/h6-9,14-17,20,28H,10-13H2,1-5H3/t28-/m1/s1
InChIKeySOGYOYVFNWFKPF-MUUNZHRXSA-N
MW592.70 g/mol
LogP5.03
Rot. Bonds7

About 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-13-propan-2-yloxy-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]-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 138403642) has the molecular formula C30H33FN6O4S and a molecular weight of 592.70 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-13-propan-2-yloxy-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]-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID138403642
Molecular FormulaC30H33FN6O4S
Molecular Weight592.70 g/mol
Exact Mass592.23
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3c(OC(C)C)ncc(S(C)(=O)=O)c3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H33FN6O4S/c1-17(2)41-30-25-26-23(14-21(15-32-26)27-18(3)34-35-36(27)4)37(29(25)24(16-33-30)42(5,38)39)28(20-10-12-40-13-11-20)19-6-8-22(31)9-7-19/h6-9,14-17,20,28H,10-13H2,1-5H3/t28-/m1/s1
InChIKeySOGYOYVFNWFKPF-MUUNZHRXSA-N
XLogP5.03
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-13-propan-2-yloxy-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]-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 138403642) is 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-13-propan-2-yloxy-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]-10-methylsulfonyl-13-propan-2-yloxy-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]-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1nnn(C)c1-c1cnc2c3c(OC(C)C)ncc(S(C)(=O)=O)c3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1.
What is the InChIKey of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is SOGYOYVFNWFKPF-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H33FN6O4S/c1-17(2)41-30-25-26-23(14-21(15-32-26)27-18(3)34-35-36(27)4)37(29(25)24(16-33-30)42(5,38)39)28(20-10-12-40-13-11-20)19-6-8-22(31)9-7-19/h6-9,14-17,20,28H,10-13H2,1-5H3/t28-/m1/s1.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-13-propan-2-yloxy-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]-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 592.70 g/mol, XLogP of 5.03, 7 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]-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 138403642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).