13-(cyclopropylmethoxy)-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-hexaene

C31H33FN6O4S — CID 138403639

IUPAC13-(cyclopropylmethoxy)-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-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3c(OCC4CC4)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C31H33FN6O4S/c1-18-28(37(2)36-35-18)21-14-24-27(33-15-21)26-30(25(43(3,39)40)16-34-31(26)42-17-19-8-9-19)38(24)29(20-10-12-41-13-11-20)22-6-4-5-7-23(22)32/h4-7,14-16,19-20,29H,8-13,17H2,1-3H3/t29-/m0/s1
InChIKeyUCVWOMWWRILVJU-LJAQVGFWSA-N
MW604.71 g/mol
LogP5.04
Rot. Bonds8

About 13-(cyclopropylmethoxy)-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-hexaene

13-(cyclopropylmethoxy)-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-hexaene (PubChem CID 138403639) has the molecular formula C31H33FN6O4S and a molecular weight of 604.71 g/mol. Its IUPAC name is 13-(cyclopropylmethoxy)-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-hexaene.

Molecular Properties

Compound Name13-(cyclopropylmethoxy)-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-hexaene
PubChem CID138403639
Molecular FormulaC31H33FN6O4S
Molecular Weight604.71 g/mol
Exact Mass604.23
IUPAC Name13-(cyclopropylmethoxy)-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-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3c(OCC4CC4)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C31H33FN6O4S/c1-18-28(37(2)36-35-18)21-14-24-27(33-15-21)26-30(25(43(3,39)40)16-34-31(26)42-17-19-8-9-19)38(24)29(20-10-12-41-13-11-20)22-6-4-5-7-23(22)32/h4-7,14-16,19-20,29H,8-13,17H2,1-3H3/t29-/m0/s1
InChIKeyUCVWOMWWRILVJU-LJAQVGFWSA-N
XLogP5.04
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 13-(cyclopropylmethoxy)-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-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(cyclopropylmethoxy)-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-hexaene?
The IUPAC name of 13-(cyclopropylmethoxy)-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-hexaene (CID 138403639) is 13-(cyclopropylmethoxy)-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-hexaene.
What is the SMILES notation for 13-(cyclopropylmethoxy)-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-hexaene?
The canonical SMILES for 13-(cyclopropylmethoxy)-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-hexaene is Cc1nnn(C)c1-c1cnc2c3c(OCC4CC4)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 13-(cyclopropylmethoxy)-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-hexaene?
The InChIKey is UCVWOMWWRILVJU-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H33FN6O4S/c1-18-28(37(2)36-35-18)21-14-24-27(33-15-21)26-30(25(43(3,39)40)16-34-31(26)42-17-19-8-9-19)38(24)29(20-10-12-41-13-11-20)22-6-4-5-7-23(22)32/h4-7,14-16,19-20,29H,8-13,17H2,1-3H3/t29-/m0/s1.
What are the key properties of 13-(cyclopropylmethoxy)-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-hexaene?
13-(cyclopropylmethoxy)-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-hexaene has a molecular weight of 604.71 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(cyclopropylmethoxy)-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-hexaene is sourced from PubChem (CID 138403639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).