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

C39H48FN9O — CID 155166434

IUPAC11-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-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(C6CC6)CC5)CC4)nc3n(C(CC3CCOCC3)c3ccccc3F)c2c1
InChIInChI=1S/C39H48FN9O/c1-26-38(45(2)44-43-26)28-24-35-37(41-25-28)32-9-10-36(48-19-17-47(18-20-48)30-11-15-46(16-12-30)29-7-8-29)42-39(32)49(35)34(23-27-13-21-50-22-14-27)31-5-3-4-6-33(31)40/h3-6,9-10,24-25,27,29-30,34H,7-8,11-23H2,1-2H3
InChIKeyIRSXXRCEKHUNOF-UHFFFAOYSA-N
MW677.87 g/mol
LogP5.98
Rot. Bonds8

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

11-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 155166434) has the molecular formula C39H48FN9O and a molecular weight of 677.87 g/mol. Its IUPAC name is 11-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name11-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID155166434
Molecular FormulaC39H48FN9O
Molecular Weight677.87 g/mol
Exact Mass677.40
IUPAC Name11-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-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(C6CC6)CC5)CC4)nc3n(C(CC3CCOCC3)c3ccccc3F)c2c1
InChIInChI=1S/C39H48FN9O/c1-26-38(45(2)44-43-26)28-24-35-37(41-25-28)32-9-10-36(48-19-17-47(18-20-48)30-11-15-46(16-12-30)29-7-8-29)42-39(32)49(35)34(23-27-13-21-50-22-14-27)31-5-3-4-6-33(31)40/h3-6,9-10,24-25,27,29-30,34H,7-8,11-23H2,1-2H3
InChIKeyIRSXXRCEKHUNOF-UHFFFAOYSA-N
XLogP5.98
TPSA80.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.87
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 11-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-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 11-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 11-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 155166434) is 11-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-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 11-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 11-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-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(C6CC6)CC5)CC4)nc3n(C(CC3CCOCC3)c3ccccc3F)c2c1.
What is the InChIKey of 11-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is IRSXXRCEKHUNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48FN9O/c1-26-38(45(2)44-43-26)28-24-35-37(41-25-28)32-9-10-36(48-19-17-47(18-20-48)30-11-15-46(16-12-30)29-7-8-29)42-39(32)49(35)34(23-27-13-21-50-22-14-27)31-5-3-4-6-33(31)40/h3-6,9-10,24-25,27,29-30,34H,7-8,11-23H2,1-2H3.
What are the key properties of 11-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
11-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 677.87 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 155166434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).