11-chloro-5-(1,4-dimethylpyrazol-5-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C139H137ClF5N25O9 — CID 159058092

IUPAC11-chloro-5-(1,4-dimethylpyrazol-5-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1ccc2c3ncc(-c4c(C)ncn4C)cc3n(C(c3cccc(F)c3)C3CCOCC3)c2n1.COc1ccc2c3ncc(-c4c(C)ncn4C)cc3n(C(c3cccc(F)c3F)C3CCOCC3)c2n1.COc1nccc2c3ncc(-c4c(C)cnn4C)cc3n(C(c3cccc(F)c3)C3CCOCC3)c12.COc1nccc2c3ncc(-c4c(C)cnn4C)cc3n(C(c3ccccc3F)C3CCOCC3)c12.Cc1cnn(C)c1-c1cnc2c3ccc(Cl)nc3n([C@@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H27F2N5O2.3C28H28FN5O2.C27H26ClN5O/c1-16-26(34(2)15-32-16)18-13-22-25(31-14-18)20-7-8-23(36-3)33-28(20)35(22)27(17-9-11-37-12-10-17)19-5-4-6-21(29)24(19)30;1-17-15-32-33(2)25(17)20-14-23-24(31-16-20)22-7-10-30-28(35-3)27(22)34(23)26(18-8-11-36-12-9-18)19-5-4-6-21(29)13-19;1-17-26(33(2)16-31-17)20-14-23-25(30-15-20)22-7-8-24(35-3)32-28(22)34(23)27(18-9-11-36-12-10-18)19-5-4-6-21(29)13-19;1-17-15-32-33(2)25(17)19-14-23-24(31-16-19)21-8-11-30-28(35-3)27(21)34(23)26(18-9-12-36-13-10-18)20-6-4-5-7-22(20)29;1-17-15-30-32(2)25(17)20-14-22-24(29-16-20)21-8-9-23(28)31-27(21)33(22)26(18-6-4-3-5-7-18)19-10-12-34-13-11-19/h4-8,13-15,17,27H,9-12H2,1-3H3;4-7,10,13-16,18,26H,8-9,11-12H2,1-3H3;4-8,13-16,18,27H,9-12H2,1-3H3;4-8,11,14-16,18,26H,9-10,12-13H2,1-3H3;3-9,14-16,19,26H,10-13H2,1-2H3/t;;;;26-/m....0/s1
InChIKeyJYCOUAXNHYXMHM-IVTXJESPSA-N
MW2432.23 g/mol
LogP27.93
Rot. Bonds24

About 11-chloro-5-(1,4-dimethylpyrazol-5-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

11-chloro-5-(1,4-dimethylpyrazol-5-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 159058092) has the molecular formula C139H137ClF5N25O9 and a molecular weight of 2432.23 g/mol. Its IUPAC name is 11-chloro-5-(1,4-dimethylpyrazol-5-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name11-chloro-5-(1,4-dimethylpyrazol-5-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID159058092
Molecular FormulaC139H137ClF5N25O9
Molecular Weight2432.23 g/mol
Exact Mass2430.06
IUPAC Name11-chloro-5-(1,4-dimethylpyrazol-5-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1ccc2c3ncc(-c4c(C)ncn4C)cc3n(C(c3cccc(F)c3)C3CCOCC3)c2n1.COc1ccc2c3ncc(-c4c(C)ncn4C)cc3n(C(c3cccc(F)c3F)C3CCOCC3)c2n1.COc1nccc2c3ncc(-c4c(C)cnn4C)cc3n(C(c3cccc(F)c3)C3CCOCC3)c12.COc1nccc2c3ncc(-c4c(C)cnn4C)cc3n(C(c3ccccc3F)C3CCOCC3)c12.Cc1cnn(C)c1-c1cnc2c3ccc(Cl)nc3n([C@@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H27F2N5O2.3C28H28FN5O2.C27H26ClN5O/c1-16-26(34(2)15-32-16)18-13-22-25(31-14-18)20-7-8-23(36-3)33-28(20)35(22)27(17-9-11-37-12-10-17)19-5-4-6-21(29)24(19)30;1-17-15-32-33(2)25(17)20-14-23-24(31-16-20)22-7-10-30-28(35-3)27(22)34(23)26(18-8-11-36-12-9-18)19-5-4-6-21(29)13-19;1-17-26(33(2)16-31-17)20-14-23-25(30-15-20)22-7-8-24(35-3)32-28(22)34(23)27(18-9-11-36-12-10-18)19-5-4-6-21(29)13-19;1-17-15-32-33(2)25(17)19-14-23-24(31-16-19)21-8-11-30-28(35-3)27(21)34(23)26(18-9-12-36-13-10-18)20-6-4-5-7-22(20)29;1-17-15-30-32(2)25(17)20-14-22-24(29-16-20)21-8-9-23(28)31-27(21)33(22)26(18-6-4-3-5-7-18)19-10-12-34-13-11-19/h4-8,13-15,17,27H,9-12H2,1-3H3;4-7,10,13-16,18,26H,8-9,11-12H2,1-3H3;4-8,13-16,18,27H,9-12H2,1-3H3;4-8,11,14-16,18,26H,9-10,12-13H2,1-3H3;3-9,14-16,19,26H,10-13H2,1-2H3/t;;;;26-/m....0/s1
InChIKeyJYCOUAXNHYXMHM-IVTXJESPSA-N
XLogP27.93
TPSA325.72 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds24
Heavy Atoms179
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002432.23
LogP ≤ 527.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 11-chloro-5-(1,4-dimethylpyrazol-5-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-5-(1,4-dimethylpyrazol-5-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 11-chloro-5-(1,4-dimethylpyrazol-5-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 159058092) is 11-chloro-5-(1,4-dimethylpyrazol-5-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 11-chloro-5-(1,4-dimethylpyrazol-5-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 11-chloro-5-(1,4-dimethylpyrazol-5-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is COc1ccc2c3ncc(-c4c(C)ncn4C)cc3n(C(c3cccc(F)c3)C3CCOCC3)c2n1.COc1ccc2c3ncc(-c4c(C)ncn4C)cc3n(C(c3cccc(F)c3F)C3CCOCC3)c2n1.COc1nccc2c3ncc(-c4c(C)cnn4C)cc3n(C(c3cccc(F)c3)C3CCOCC3)c12.COc1nccc2c3ncc(-c4c(C)cnn4C)cc3n(C(c3ccccc3F)C3CCOCC3)c12.Cc1cnn(C)c1-c1cnc2c3ccc(Cl)nc3n([C@@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 11-chloro-5-(1,4-dimethylpyrazol-5-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is JYCOUAXNHYXMHM-IVTXJESPSA-N. The full InChI is InChI=1S/C28H27F2N5O2.3C28H28FN5O2.C27H26ClN5O/c1-16-26(34(2)15-32-16)18-13-22-25(31-14-18)20-7-8-23(36-3)33-28(20)35(22)27(17-9-11-37-12-10-17)19-5-4-6-21(29)24(19)30;1-17-15-32-33(2)25(17)20-14-23-24(31-16-20)22-7-10-30-28(35-3)27(22)34(23)26(18-8-11-36-12-9-18)19-5-4-6-21(29)13-19;1-17-26(33(2)16-31-17)20-14-23-25(30-15-20)22-7-8-24(35-3)32-28(22)34(23)27(18-9-11-36-12-10-18)19-5-4-6-21(29)13-19;1-17-15-32-33(2)25(17)19-14-23-24(31-16-19)21-8-11-30-28(35-3)27(21)34(23)26(18-9-12-36-13-10-18)20-6-4-5-7-22(20)29;1-17-15-30-32(2)25(17)20-14-22-24(29-16-20)21-8-9-23(28)31-27(21)33(22)26(18-6-4-3-5-7-18)19-10-12-34-13-11-19/h4-8,13-15,17,27H,9-12H2,1-3H3;4-7,10,13-16,18,26H,8-9,11-12H2,1-3H3;4-8,13-16,18,27H,9-12H2,1-3H3;4-8,11,14-16,18,26H,9-10,12-13H2,1-3H3;3-9,14-16,19,26H,10-13H2,1-2H3/t;;;;26-/m....0/s1.
What are the key properties of 11-chloro-5-(1,4-dimethylpyrazol-5-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
11-chloro-5-(1,4-dimethylpyrazol-5-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 2432.23 g/mol, XLogP of 27.93, 24 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-5-(1,4-dimethylpyrazol-5-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-8-[(3-fluorophenyl)-(oxan-4-yl)methyl]-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 159058092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).