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

C30H32F2N6O4S — CID 138403646

IUPAC5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-(3-fluoropropoxy)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3c(OCCCF)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C30H32F2N6O4S/c1-18-27(37(2)36-35-18)20-15-23-26(33-16-20)25-29(24(43(3,39)40)17-34-30(25)42-12-6-11-31)38(23)28(19-9-13-41-14-10-19)21-7-4-5-8-22(21)32/h4-5,7-8,15-17,19,28H,6,9-14H2,1-3H3/t28-/m0/s1
InChIKeyJTDRHJOILLBPQN-NDEPHWFRSA-N
MW610.69 g/mol
LogP4.99
Rot. Bonds9

About 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-(3-fluoropropoxy)-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)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-(3-fluoropropoxy)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 138403646) has the molecular formula C30H32F2N6O4S and a molecular weight of 610.69 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-(3-fluoropropoxy)-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)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-(3-fluoropropoxy)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID138403646
Molecular FormulaC30H32F2N6O4S
Molecular Weight610.69 g/mol
Exact Mass610.22
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-(3-fluoropropoxy)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3c(OCCCF)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C30H32F2N6O4S/c1-18-27(37(2)36-35-18)20-15-23-26(33-16-20)25-29(24(43(3,39)40)17-34-30(25)42-12-6-11-31)38(23)28(19-9-13-41-14-10-19)21-7-4-5-8-22(21)32/h4-5,7-8,15-17,19,28H,6,9-14H2,1-3H3/t28-/m0/s1
InChIKeyJTDRHJOILLBPQN-NDEPHWFRSA-N
XLogP4.99
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.69
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-(3-fluoropropoxy)-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)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-(3-fluoropropoxy)-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)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-(3-fluoropropoxy)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 138403646) is 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-(3-fluoropropoxy)-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)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-(3-fluoropropoxy)-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)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-(3-fluoropropoxy)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1nnn(C)c1-c1cnc2c3c(OCCCF)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-(3-fluoropropoxy)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is JTDRHJOILLBPQN-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H32F2N6O4S/c1-18-27(37(2)36-35-18)20-15-23-26(33-16-20)25-29(24(43(3,39)40)17-34-30(25)42-12-6-11-31)38(23)28(19-9-13-41-14-10-19)21-7-4-5-8-22(21)32/h4-5,7-8,15-17,19,28H,6,9-14H2,1-3H3/t28-/m0/s1.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-(3-fluoropropoxy)-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)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-(3-fluoropropoxy)-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 610.69 g/mol, XLogP of 4.99, 9 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)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-(3-fluoropropoxy)-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 138403646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).