4-[4-(1-ethylindol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;(11S,12R)-7-fluoro-11-(4-fluorophenyl)-3-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

C42H40F2N10O3 — CID 157247331

IUPAC4-[4-(1-ethylindol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;(11S,12R)-7-fluoro-11-(4-fluorophenyl)-3-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESCCn1ccc2cc(-n3c(C)nnc3-c3cc(C(C)C)c(O)cc3O)ccc21.Cn1ncnc1[C@H]1c2nn(C)c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H24N4O2.C20H16F2N6O/c1-5-25-9-8-15-10-16(6-7-19(15)25)26-14(4)23-24-22(26)18-11-17(13(2)3)20(27)12-21(18)28;1-27-19(23-9-24-27)16-17(10-3-5-11(21)6-4-10)25-14-8-12(22)7-13-15(14)18(16)26-28(2)20(13)29/h6-13,27-28H,5H2,1-4H3;3-9,16-17,25H,1-2H3/t;16-,17-/m.1/s1
InChIKeyAVXXDIZKQARSNQ-KXCXOYEHSA-N
MW770.85 g/mol
LogP7.39
Rot. Bonds6

About 4-[4-(1-ethylindol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;(11S,12R)-7-fluoro-11-(4-fluorophenyl)-3-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

4-[4-(1-ethylindol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;(11S,12R)-7-fluoro-11-(4-fluorophenyl)-3-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (PubChem CID 157247331) has the molecular formula C42H40F2N10O3 and a molecular weight of 770.85 g/mol. Its IUPAC name is 4-[4-(1-ethylindol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;(11S,12R)-7-fluoro-11-(4-fluorophenyl)-3-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.

Molecular Properties

Compound Name4-[4-(1-ethylindol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;(11S,12R)-7-fluoro-11-(4-fluorophenyl)-3-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
PubChem CID157247331
Molecular FormulaC42H40F2N10O3
Molecular Weight770.85 g/mol
Exact Mass770.33
IUPAC Name4-[4-(1-ethylindol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;(11S,12R)-7-fluoro-11-(4-fluorophenyl)-3-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESCCn1ccc2cc(-n3c(C)nnc3-c3cc(C(C)C)c(O)cc3O)ccc21.Cn1ncnc1[C@H]1c2nn(C)c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H24N4O2.C20H16F2N6O/c1-5-25-9-8-15-10-16(6-7-19(15)25)26-14(4)23-24-22(26)18-11-17(13(2)3)20(27)12-21(18)28;1-27-19(23-9-24-27)16-17(10-3-5-11(21)6-4-10)25-14-8-12(22)7-13-15(14)18(16)26-28(2)20(13)29/h6-13,27-28H,5H2,1-4H3;3-9,16-17,25H,1-2H3/t;16-,17-/m.1/s1
InChIKeyAVXXDIZKQARSNQ-KXCXOYEHSA-N
XLogP7.39
TPSA153.73 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.85
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 4-[4-(1-ethylindol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;(11S,12R)-7-fluoro-11-(4-fluorophenyl)-3-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-ethylindol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;(11S,12R)-7-fluoro-11-(4-fluorophenyl)-3-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The IUPAC name of 4-[4-(1-ethylindol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;(11S,12R)-7-fluoro-11-(4-fluorophenyl)-3-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (CID 157247331) is 4-[4-(1-ethylindol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;(11S,12R)-7-fluoro-11-(4-fluorophenyl)-3-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.
What is the SMILES notation for 4-[4-(1-ethylindol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;(11S,12R)-7-fluoro-11-(4-fluorophenyl)-3-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The canonical SMILES for 4-[4-(1-ethylindol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;(11S,12R)-7-fluoro-11-(4-fluorophenyl)-3-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is CCn1ccc2cc(-n3c(C)nnc3-c3cc(C(C)C)c(O)cc3O)ccc21.Cn1ncnc1[C@H]1c2nn(C)c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 4-[4-(1-ethylindol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;(11S,12R)-7-fluoro-11-(4-fluorophenyl)-3-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The InChIKey is AVXXDIZKQARSNQ-KXCXOYEHSA-N. The full InChI is InChI=1S/C22H24N4O2.C20H16F2N6O/c1-5-25-9-8-15-10-16(6-7-19(15)25)26-14(4)23-24-22(26)18-11-17(13(2)3)20(27)12-21(18)28;1-27-19(23-9-24-27)16-17(10-3-5-11(21)6-4-10)25-14-8-12(22)7-13-15(14)18(16)26-28(2)20(13)29/h6-13,27-28H,5H2,1-4H3;3-9,16-17,25H,1-2H3/t;16-,17-/m.1/s1.
What are the key properties of 4-[4-(1-ethylindol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;(11S,12R)-7-fluoro-11-(4-fluorophenyl)-3-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
4-[4-(1-ethylindol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;(11S,12R)-7-fluoro-11-(4-fluorophenyl)-3-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one has a molecular weight of 770.85 g/mol, XLogP of 7.39, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-ethylindol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;(11S,12R)-7-fluoro-11-(4-fluorophenyl)-3-methyl-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is sourced from PubChem (CID 157247331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).