2-[5-(3,5-dimethyltriazol-4-yl)-8-[1-(5-fluoro-2-pyridinyl)butyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol

C26H28FN7O — CID 138403677

IUPAC2-[5-(3,5-dimethyltriazol-4-yl)-8-[1-(5-fluoro-2-pyridinyl)butyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol
SMILESCCCC(c1ccc(F)cn1)n1c2cc(C(C)(C)O)ncc2c2ncc(-c3c(C)nnn3C)cc21
InChIInChI=1S/C26H28FN7O/c1-6-7-20(19-9-8-17(27)13-28-19)34-21-11-23(26(3,4)35)29-14-18(21)24-22(34)10-16(12-30-24)25-15(2)31-32-33(25)5/h8-14,20,35H,6-7H2,1-5H3
InChIKeyXOFYDGWYBTVAOP-UHFFFAOYSA-N
MW473.56 g/mol
LogP4.84
Rot. Bonds6

About 2-[5-(3,5-dimethyltriazol-4-yl)-8-[1-(5-fluoro-2-pyridinyl)butyl]-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-[1-(5-fluoro-2-pyridinyl)butyl]-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 138403677) has the molecular formula C26H28FN7O and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-[5-(3,5-dimethyltriazol-4-yl)-8-[1-(5-fluoro-2-pyridinyl)butyl]-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-[1-(5-fluoro-2-pyridinyl)butyl]-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 CID138403677
Molecular FormulaC26H28FN7O
Molecular Weight473.56 g/mol
Exact Mass473.23
IUPAC Name2-[5-(3,5-dimethyltriazol-4-yl)-8-[1-(5-fluoro-2-pyridinyl)butyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol
SMILESCCCC(c1ccc(F)cn1)n1c2cc(C(C)(C)O)ncc2c2ncc(-c3c(C)nnn3C)cc21
InChIInChI=1S/C26H28FN7O/c1-6-7-20(19-9-8-17(27)13-28-19)34-21-11-23(26(3,4)35)29-14-18(21)24-22(34)10-16(12-30-24)25-15(2)31-32-33(25)5/h8-14,20,35H,6-7H2,1-5H3
InChIKeyXOFYDGWYBTVAOP-UHFFFAOYSA-N
XLogP4.84
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-(3,5-dimethyltriazol-4-yl)-8-[1-(5-fluoro-2-pyridinyl)butyl]-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-[1-(5-fluoro-2-pyridinyl)butyl]-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-[1-(5-fluoro-2-pyridinyl)butyl]-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 138403677) is 2-[5-(3,5-dimethyltriazol-4-yl)-8-[1-(5-fluoro-2-pyridinyl)butyl]-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-[1-(5-fluoro-2-pyridinyl)butyl]-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-[1-(5-fluoro-2-pyridinyl)butyl]-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 CCCC(c1ccc(F)cn1)n1c2cc(C(C)(C)O)ncc2c2ncc(-c3c(C)nnn3C)cc21.
What is the InChIKey of 2-[5-(3,5-dimethyltriazol-4-yl)-8-[1-(5-fluoro-2-pyridinyl)butyl]-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 XOFYDGWYBTVAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O/c1-6-7-20(19-9-8-17(27)13-28-19)34-21-11-23(26(3,4)35)29-14-18(21)24-22(34)10-16(12-30-24)25-15(2)31-32-33(25)5/h8-14,20,35H,6-7H2,1-5H3.
What are the key properties of 2-[5-(3,5-dimethyltriazol-4-yl)-8-[1-(5-fluoro-2-pyridinyl)butyl]-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-[1-(5-fluoro-2-pyridinyl)butyl]-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 473.56 g/mol, XLogP of 4.84, 6 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-[1-(5-fluoro-2-pyridinyl)butyl]-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 138403677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).