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

C26H28FN7O — CID 122694958

IUPAC2-[11-(3,5-dimethyltriazol-4-yl)-8-[1-(3-fluoro-2-pyridinyl)butyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol
SMILESCCCC(c1ncccc1F)n1c2cc(-c3c(C)nnn3C)ncc2c2ncc(C(C)(C)O)cc21
InChIInChI=1S/C26H28FN7O/c1-6-8-20(24-18(27)9-7-10-28-24)34-21-12-19(25-15(2)31-32-33(25)5)29-14-17(21)23-22(34)11-16(13-30-23)26(3,4)35/h7,9-14,20,35H,6,8H2,1-5H3
InChIKeyHWQGZDXTHTUPCV-UHFFFAOYSA-N
MW473.56 g/mol
LogP4.84
Rot. Bonds6

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

2-[11-(3,5-dimethyltriazol-4-yl)-8-[1-(3-fluoro-2-pyridinyl)butyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol (PubChem CID 122694958) has the molecular formula C26H28FN7O and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-[11-(3,5-dimethyltriazol-4-yl)-8-[1-(3-fluoro-2-pyridinyl)butyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[11-(3,5-dimethyltriazol-4-yl)-8-[1-(3-fluoro-2-pyridinyl)butyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol
PubChem CID122694958
Molecular FormulaC26H28FN7O
Molecular Weight473.56 g/mol
Exact Mass473.23
IUPAC Name2-[11-(3,5-dimethyltriazol-4-yl)-8-[1-(3-fluoro-2-pyridinyl)butyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol
SMILESCCCC(c1ncccc1F)n1c2cc(-c3c(C)nnn3C)ncc2c2ncc(C(C)(C)O)cc21
InChIInChI=1S/C26H28FN7O/c1-6-8-20(24-18(27)9-7-10-28-24)34-21-12-19(25-15(2)31-32-33(25)5)29-14-17(21)23-22(34)11-16(13-30-23)26(3,4)35/h7,9-14,20,35H,6,8H2,1-5H3
InChIKeyHWQGZDXTHTUPCV-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-[11-(3,5-dimethyltriazol-4-yl)-8-[1-(3-fluoro-2-pyridinyl)butyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

Bms-986158
CID 118196485
2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol
CID 122688442
2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
CID 121422524
2-[5-(7-Fluoroindazol-1-yl)-3-pyridinyl]propan-2-ol
CID 75593332
2-[6-fluoro-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 91810827
US10683290, Example 11
CID 122688381
US10683290, Example 20
CID 122688409
US10683290, Example 16
CID 122688445
Bet-IN-12
CID 153697670
2-[3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 153697687
2-[8-fluoro-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
CID 154022894
2-[6-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 164608862

Frequently Asked Questions

What is the IUPAC name of 2-[11-(3,5-dimethyltriazol-4-yl)-8-[1-(3-fluoro-2-pyridinyl)butyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol?
The IUPAC name of 2-[11-(3,5-dimethyltriazol-4-yl)-8-[1-(3-fluoro-2-pyridinyl)butyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol (CID 122694958) is 2-[11-(3,5-dimethyltriazol-4-yl)-8-[1-(3-fluoro-2-pyridinyl)butyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol.
What is the SMILES notation for 2-[11-(3,5-dimethyltriazol-4-yl)-8-[1-(3-fluoro-2-pyridinyl)butyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol?
The canonical SMILES for 2-[11-(3,5-dimethyltriazol-4-yl)-8-[1-(3-fluoro-2-pyridinyl)butyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol is CCCC(c1ncccc1F)n1c2cc(-c3c(C)nnn3C)ncc2c2ncc(C(C)(C)O)cc21.
What is the InChIKey of 2-[11-(3,5-dimethyltriazol-4-yl)-8-[1-(3-fluoro-2-pyridinyl)butyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol?
The InChIKey is HWQGZDXTHTUPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O/c1-6-8-20(24-18(27)9-7-10-28-24)34-21-12-19(25-15(2)31-32-33(25)5)29-14-17(21)23-22(34)11-16(13-30-23)26(3,4)35/h7,9-14,20,35H,6,8H2,1-5H3.
What are the key properties of 2-[11-(3,5-dimethyltriazol-4-yl)-8-[1-(3-fluoro-2-pyridinyl)butyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol?
2-[11-(3,5-dimethyltriazol-4-yl)-8-[1-(3-fluoro-2-pyridinyl)butyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-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-[11-(3,5-dimethyltriazol-4-yl)-8-[1-(3-fluoro-2-pyridinyl)butyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol is sourced from PubChem (CID 122694958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).