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

C36H44FN9O — CID 122686547

IUPAC5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-[4-(1-methylpiperidin-4-yl)piperazin-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(C5CCN(C)CC5)CC4)nc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C36H44FN9O/c1-24-34(43(3)41-40-24)26-22-31-33(38-23-26)29-8-9-32(45-18-16-44(17-19-45)27-10-14-42(2)15-11-27)39-36(29)46(31)35(25-12-20-47-21-13-25)28-6-4-5-7-30(28)37/h4-9,22-23,25,27,35H,10-21H2,1-3H3/t35-/m0/s1
InChIKeyAHWDWORVGDNWAG-DHUJRADRSA-N
MW637.81 g/mol
LogP5.06
Rot. Bonds6

About 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-[4-(1-methylpiperidin-4-yl)piperazin-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-(1-methylpiperidin-4-yl)piperazin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 122686547) has the molecular formula C36H44FN9O and a molecular weight of 637.81 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-[4-(1-methylpiperidin-4-yl)piperazin-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-(1-methylpiperidin-4-yl)piperazin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID122686547
Molecular FormulaC36H44FN9O
Molecular Weight637.81 g/mol
Exact Mass637.37
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-[4-(1-methylpiperidin-4-yl)piperazin-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(C5CCN(C)CC5)CC4)nc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C36H44FN9O/c1-24-34(43(3)41-40-24)26-22-31-33(38-23-26)29-8-9-32(45-18-16-44(17-19-45)27-10-14-42(2)15-11-27)39-36(29)46(31)35(25-12-20-47-21-13-25)28-6-4-5-7-30(28)37/h4-9,22-23,25,27,35H,10-21H2,1-3H3/t35-/m0/s1
InChIKeyAHWDWORVGDNWAG-DHUJRADRSA-N
XLogP5.06
TPSA80.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.81
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-[4-(1-methylpiperidin-4-yl)piperazin-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-(1-methylpiperidin-4-yl)piperazin-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-(1-methylpiperidin-4-yl)piperazin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 122686547) is 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-[4-(1-methylpiperidin-4-yl)piperazin-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-(1-methylpiperidin-4-yl)piperazin-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-(1-methylpiperidin-4-yl)piperazin-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(C5CCN(C)CC5)CC4)nc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is AHWDWORVGDNWAG-DHUJRADRSA-N. The full InChI is InChI=1S/C36H44FN9O/c1-24-34(43(3)41-40-24)26-22-31-33(38-23-26)29-8-9-32(45-18-16-44(17-19-45)27-10-14-42(2)15-11-27)39-36(29)46(31)35(25-12-20-47-21-13-25)28-6-4-5-7-30(28)37/h4-9,22-23,25,27,35H,10-21H2,1-3H3/t35-/m0/s1.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-[4-(1-methylpiperidin-4-yl)piperazin-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-(1-methylpiperidin-4-yl)piperazin-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 637.81 g/mol, XLogP of 5.06, 6 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]-11-[4-(1-methylpiperidin-4-yl)piperazin-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 122686547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).