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

C30H29FN8O — CID 122686367

IUPAC5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-(2-methylpyrazol-3-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccc(-c4ccnn4C)nc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C30H29FN8O/c1-18-28(38(3)36-35-18)20-16-26-27(32-17-20)22-8-9-24(25-10-13-33-37(25)2)34-30(22)39(26)29(19-11-14-40-15-12-19)21-6-4-5-7-23(21)31/h4-10,13,16-17,19,29H,11-12,14-15H2,1-3H3/t29-/m0/s1
InChIKeyDDPYRRDBJVACDV-LJAQVGFWSA-N
MW536.62 g/mol
LogP5.24
Rot. Bonds5

About 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-(2-methylpyrazol-3-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-(2-methylpyrazol-3-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 122686367) has the molecular formula C30H29FN8O and a molecular weight of 536.62 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-(2-methylpyrazol-3-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-(2-methylpyrazol-3-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID122686367
Molecular FormulaC30H29FN8O
Molecular Weight536.62 g/mol
Exact Mass536.24
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-(2-methylpyrazol-3-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccc(-c4ccnn4C)nc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C30H29FN8O/c1-18-28(38(3)36-35-18)20-16-26-27(32-17-20)22-8-9-24(25-10-13-33-37(25)2)34-30(22)39(26)29(19-11-14-40-15-12-19)21-6-4-5-7-23(21)31/h4-10,13,16-17,19,29H,11-12,14-15H2,1-3H3/t29-/m0/s1
InChIKeyDDPYRRDBJVACDV-LJAQVGFWSA-N
XLogP5.24
TPSA88.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-(2-methylpyrazol-3-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-(2-methylpyrazol-3-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 122686367) is 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-(2-methylpyrazol-3-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-(2-methylpyrazol-3-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-(2-methylpyrazol-3-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(-c4ccnn4C)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-(2-methylpyrazol-3-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is DDPYRRDBJVACDV-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H29FN8O/c1-18-28(38(3)36-35-18)20-16-26-27(32-17-20)22-8-9-24(25-10-13-33-37(25)2)34-30(22)39(26)29(19-11-14-40-15-12-19)21-6-4-5-7-23(21)31/h4-10,13,16-17,19,29H,11-12,14-15H2,1-3H3/t29-/m0/s1.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-(2-methylpyrazol-3-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-(2-methylpyrazol-3-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 536.62 g/mol, XLogP of 5.24, 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-(2-methylpyrazol-3-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 122686367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).