5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(3-fluoro-2-pyridinyl)-(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

C28H30FN7O4S — CID 138403635

IUPAC5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(3-fluoro-2-pyridinyl)-(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
SMILESCCOc1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)nnn3C)cc1n2C(c1ncccc1F)C1CCOCC1
InChIInChI=1S/C28H30FN7O4S/c1-5-40-28-22-24-20(13-18(14-31-24)25-16(2)33-34-35(25)3)36(27(22)21(15-32-28)41(4,37)38)26(17-8-11-39-12-9-17)23-19(29)7-6-10-30-23/h6-7,10,13-15,17,26H,5,8-9,11-12H2,1-4H3
InChIKeyYGOUDJJDKQMTRD-UHFFFAOYSA-N
MW579.66 g/mol
LogP4.04
Rot. Bonds7

About 5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(3-fluoro-2-pyridinyl)-(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

5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(3-fluoro-2-pyridinyl)-(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 138403635) has the molecular formula C28H30FN7O4S and a molecular weight of 579.66 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(3-fluoro-2-pyridinyl)-(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 Name5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(3-fluoro-2-pyridinyl)-(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 CID138403635
Molecular FormulaC28H30FN7O4S
Molecular Weight579.66 g/mol
Exact Mass579.21
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(3-fluoro-2-pyridinyl)-(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
SMILESCCOc1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)nnn3C)cc1n2C(c1ncccc1F)C1CCOCC1
InChIInChI=1S/C28H30FN7O4S/c1-5-40-28-22-24-20(13-18(14-31-24)25-16(2)33-34-35(25)3)36(27(22)21(15-32-28)41(4,37)38)26(17-8-11-39-12-9-17)23-19(29)7-6-10-30-23/h6-7,10,13-15,17,26H,5,8-9,11-12H2,1-4H3
InChIKeyYGOUDJJDKQMTRD-UHFFFAOYSA-N
XLogP4.04
TPSA126.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(3-fluoro-2-pyridinyl)-(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 5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(3-fluoro-2-pyridinyl)-(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 5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(3-fluoro-2-pyridinyl)-(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 138403635) is 5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(3-fluoro-2-pyridinyl)-(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 5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(3-fluoro-2-pyridinyl)-(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 5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(3-fluoro-2-pyridinyl)-(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 CCOc1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)nnn3C)cc1n2C(c1ncccc1F)C1CCOCC1.
What is the InChIKey of 5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(3-fluoro-2-pyridinyl)-(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 YGOUDJJDKQMTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O4S/c1-5-40-28-22-24-20(13-18(14-31-24)25-16(2)33-34-35(25)3)36(27(22)21(15-32-28)41(4,37)38)26(17-8-11-39-12-9-17)23-19(29)7-6-10-30-23/h6-7,10,13-15,17,26H,5,8-9,11-12H2,1-4H3.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(3-fluoro-2-pyridinyl)-(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?
5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(3-fluoro-2-pyridinyl)-(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 579.66 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(3-fluoro-2-pyridinyl)-(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 138403635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).