2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol

C29H31FN6O2 — CID 138403672

IUPAC2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3cnc(C(C)(C)O)cc3n([C@@H](c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H31FN6O2/c1-17-27(35(4)34-33-17)20-13-24-26(32-15-20)22-16-31-25(29(2,3)37)14-23(22)36(24)28(19-9-11-38-12-10-19)18-5-7-21(30)8-6-18/h5-8,13-16,19,28,37H,9-12H2,1-4H3/t28-/m0/s1
InChIKeyWNUYAASWJUGSAU-NDEPHWFRSA-N
MW514.61 g/mol
LogP5.07
Rot. Bonds5

About 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol

2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol (PubChem CID 138403672) has the molecular formula C29H31FN6O2 and a molecular weight of 514.61 g/mol. Its IUPAC name is 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol
PubChem CID138403672
Molecular FormulaC29H31FN6O2
Molecular Weight514.61 g/mol
Exact Mass514.25
IUPAC Name2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3cnc(C(C)(C)O)cc3n([C@@H](c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H31FN6O2/c1-17-27(35(4)34-33-17)20-13-24-26(32-15-20)22-16-31-25(29(2,3)37)14-23(22)36(24)28(19-9-11-38-12-10-19)18-5-7-21(30)8-6-18/h5-8,13-16,19,28,37H,9-12H2,1-4H3/t28-/m0/s1
InChIKeyWNUYAASWJUGSAU-NDEPHWFRSA-N
XLogP5.07
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol?
The IUPAC name of 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol (CID 138403672) is 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol.
What is the SMILES notation for 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol?
The canonical SMILES for 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol is Cc1nnn(C)c1-c1cnc2c3cnc(C(C)(C)O)cc3n([C@@H](c3ccc(F)cc3)C3CCOCC3)c2c1.
What is the InChIKey of 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol?
The InChIKey is WNUYAASWJUGSAU-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H31FN6O2/c1-17-27(35(4)34-33-17)20-13-24-26(32-15-20)22-16-31-25(29(2,3)37)14-23(22)36(24)28(19-9-11-38-12-10-19)18-5-7-21(30)8-6-18/h5-8,13-16,19,28,37H,9-12H2,1-4H3/t28-/m0/s1.
What are the key properties of 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol?
2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol has a molecular weight of 514.61 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol is sourced from PubChem (CID 138403672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).