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

C27H28FN7O4S — CID 138403634

IUPAC5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)nnn3C)cc1n2C(c1ncccc1F)C1CCOCC1
InChIInChI=1S/C27H28FN7O4S/c1-15-24(34(2)33-32-15)17-12-19-23(30-13-17)21-26(20(40(4,36)37)14-31-27(21)38-3)35(19)25(16-7-10-39-11-8-16)22-18(28)6-5-9-29-22/h5-6,9,12-14,16,25H,7-8,10-11H2,1-4H3
InChIKeyQVOTZDQAQRXRHN-UHFFFAOYSA-N
MW565.63 g/mol
LogP3.65
Rot. Bonds6

About 5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-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-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 138403634) has the molecular formula C27H28FN7O4S and a molecular weight of 565.63 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-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-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID138403634
Molecular FormulaC27H28FN7O4S
Molecular Weight565.63 g/mol
Exact Mass565.19
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)nnn3C)cc1n2C(c1ncccc1F)C1CCOCC1
InChIInChI=1S/C27H28FN7O4S/c1-15-24(34(2)33-32-15)17-12-19-23(30-13-17)21-26(20(40(4,36)37)14-31-27(21)38-3)35(19)25(16-7-10-39-11-8-16)22-18(28)6-5-9-29-22/h5-6,9,12-14,16,25H,7-8,10-11H2,1-4H3
InChIKeyQVOTZDQAQRXRHN-UHFFFAOYSA-N
XLogP3.65
TPSA126.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.63
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-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-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-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-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 138403634) is 5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-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-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-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-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is COc1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)nnn3C)cc1n2C(c1ncccc1F)C1CCOCC1.
What is the InChIKey of 5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is QVOTZDQAQRXRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O4S/c1-15-24(34(2)33-32-15)17-12-19-23(30-13-17)21-26(20(40(4,36)37)14-31-27(21)38-3)35(19)25(16-7-10-39-11-8-16)22-18(28)6-5-9-29-22/h5-6,9,12-14,16,25H,7-8,10-11H2,1-4H3.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-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-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-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 565.63 g/mol, XLogP of 3.65, 6 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)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-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 138403634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).