5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-(4-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C31H35FN8O — CID 122686419

IUPAC5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-(4-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCN(C)CC4)nc3n(C(c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C31H35FN8O/c1-20-29(38(3)36-35-20)22-18-26-28(33-19-22)24-8-9-27(39-14-12-37(2)13-15-39)34-31(24)40(26)30(21-10-16-41-17-11-21)23-6-4-5-7-25(23)32/h4-9,18-19,21,30H,10-17H2,1-3H3
InChIKeyAUUYCGAJIVBBEI-UHFFFAOYSA-N
MW554.67 g/mol
LogP4.60
Rot. Bonds5

About 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-(4-methylpiperazin-1-yl)-3,8,10-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]-11-(4-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 122686419) has the molecular formula C31H35FN8O and a molecular weight of 554.67 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-(4-methylpiperazin-1-yl)-3,8,10-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]-11-(4-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID122686419
Molecular FormulaC31H35FN8O
Molecular Weight554.67 g/mol
Exact Mass554.29
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-(4-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCN(C)CC4)nc3n(C(c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C31H35FN8O/c1-20-29(38(3)36-35-20)22-18-26-28(33-19-22)24-8-9-27(39-14-12-37(2)13-15-39)34-31(24)40(26)30(21-10-16-41-17-11-21)23-6-4-5-7-25(23)32/h4-9,18-19,21,30H,10-17H2,1-3H3
InChIKeyAUUYCGAJIVBBEI-UHFFFAOYSA-N
XLogP4.60
TPSA77.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.67
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-(4-methylpiperazin-1-yl)-3,8,10-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]-11-(4-methylpiperazin-1-yl)-3,8,10-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]-11-(4-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 122686419) is 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-(4-methylpiperazin-1-yl)-3,8,10-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]-11-(4-methylpiperazin-1-yl)-3,8,10-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]-11-(4-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1nnn(C)c1-c1cnc2c3ccc(N4CCN(C)CC4)nc3n(C(c3ccccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-(4-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is AUUYCGAJIVBBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN8O/c1-20-29(38(3)36-35-20)22-18-26-28(33-19-22)24-8-9-27(39-14-12-37(2)13-15-39)34-31(24)40(26)30(21-10-16-41-17-11-21)23-6-4-5-7-25(23)32/h4-9,18-19,21,30H,10-17H2,1-3H3.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-(4-methylpiperazin-1-yl)-3,8,10-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]-11-(4-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 554.67 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 9 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]-11-(4-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 122686419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).