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

C30H30FN9O — CID 122686350

IUPAC5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccc(-c4c(C)nnn4C)nc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C30H30FN9O/c1-17-27(38(3)36-34-17)20-15-25-26(32-16-20)22-9-10-24(28-18(2)35-37-39(28)4)33-30(22)40(25)29(19-11-13-41-14-12-19)21-7-5-6-8-23(21)31/h5-10,15-16,19,29H,11-14H2,1-4H3/t29-/m0/s1
InChIKeyOUPASTFYIWRZHX-LJAQVGFWSA-N
MW551.63 g/mol
LogP4.95
Rot. Bonds5

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

5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 122686350) has the molecular formula C30H30FN9O and a molecular weight of 551.63 g/mol. Its IUPAC name is 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID122686350
Molecular FormulaC30H30FN9O
Molecular Weight551.63 g/mol
Exact Mass551.26
IUPAC Name5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccc(-c4c(C)nnn4C)nc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C30H30FN9O/c1-17-27(38(3)36-34-17)20-15-25-26(32-16-20)22-9-10-24(28-18(2)35-37-39(28)4)33-30(22)40(25)29(19-11-13-41-14-12-19)21-7-5-6-8-23(21)31/h5-10,15-16,19,29H,11-14H2,1-4H3/t29-/m0/s1
InChIKeyOUPASTFYIWRZHX-LJAQVGFWSA-N
XLogP4.95
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.63
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-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 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 122686350) is 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-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 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1nnn(C)c1-c1cnc2c3ccc(-c4c(C)nnn4C)nc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is OUPASTFYIWRZHX-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H30FN9O/c1-17-27(38(3)36-34-17)20-15-25-26(32-16-20)22-9-10-24(28-18(2)35-37-39(28)4)33-30(22)40(25)29(19-11-13-41-14-12-19)21-7-5-6-8-23(21)31/h5-10,15-16,19,29H,11-14H2,1-4H3/t29-/m0/s1.
What are the key properties of 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 551.63 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-bis(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 122686350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).