5-(3,5-dimethylimidazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(2-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-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;5-(3,5-dimethylimidazol-4-yl)-13-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C139H138F5N25O11S2 — CID 162078516

IUPAC5-(3,5-dimethylimidazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(2-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-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;5-(3,5-dimethylimidazol-4-yl)-13-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1ccc2c3ncc(-c4c(C)ncn4C)cc3n(C(c3ccccc3F)C3CCOCC3)c2n1.COc1nccc2c1c1ncc(-c3c(C)ncn3C)cc1n2C(c1ccccc1F)C1CCOCC1.Cc1ncn(C)c1-c1cnc2c3c(S(C)(=O)=O)nccc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.Cc1ncn(C)c1-c1cnc2c3cc(S(C)(=O)=O)ncc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1.Cc1ncn(C)c1-c1cnc2c3ccnc(F)c3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C28H28FN5O3S.2C28H28FN5O2.C28H29N5O3S.C27H25F2N5O/c1-17-27(33(2)16-32-17)19-12-23-26(31-14-19)21-13-25(38(3,35)36)30-15-24(21)34(23)28(18-8-10-37-11-9-18)20-6-4-5-7-22(20)29;1-17-26(33(2)16-32-17)19-14-23-25(31-15-19)24-22(8-11-30-28(24)35-3)34(23)27(18-9-12-36-13-10-18)20-6-4-5-7-21(20)29;1-17-26(33(2)16-31-17)19-14-23-25(30-15-19)21-8-9-24(35-3)32-28(21)34(23)27(18-10-12-36-13-11-18)20-6-4-5-7-22(20)29;1-18-26(32(2)17-31-18)21-15-23-25(30-16-21)24-22(9-12-29-28(24)37(3,34)35)33(23)27(19-7-5-4-6-8-19)20-10-13-36-14-11-20;1-16-24(33(2)15-32-16)18-13-22-23(31-14-18)20-7-10-30-27(29)26(20)34(22)25(17-8-11-35-12-9-17)19-5-3-4-6-21(19)28/h4-7,12-16,18,28H,8-11H2,1-3H3;4-8,11,14-16,18,27H,9-10,12-13H2,1-3H3;4-9,14-16,18,27H,10-13H2,1-3H3;4-9,12,15-17,20,27H,10-11,13-14H2,1-3H3;3-7,10,13-15,17,25H,8-9,11-12H2,1-2H3/t28-;;;27-;25-/m0..10/s1
InChIKeyZCAIROMBNHZTKC-NNEYUXKDSA-N
MW2493.92 g/mol
LogP26.07
Rot. Bonds24

About 5-(3,5-dimethylimidazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(2-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-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;5-(3,5-dimethylimidazol-4-yl)-13-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

5-(3,5-dimethylimidazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(2-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-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;5-(3,5-dimethylimidazol-4-yl)-13-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 162078516) has the molecular formula C139H138F5N25O11S2 and a molecular weight of 2493.92 g/mol. Its IUPAC name is 5-(3,5-dimethylimidazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(2-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-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;5-(3,5-dimethylimidazol-4-yl)-13-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name5-(3,5-dimethylimidazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(2-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-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;5-(3,5-dimethylimidazol-4-yl)-13-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID162078516
Molecular FormulaC139H138F5N25O11S2
Molecular Weight2493.92 g/mol
Exact Mass2492.04
IUPAC Name5-(3,5-dimethylimidazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(2-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-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;5-(3,5-dimethylimidazol-4-yl)-13-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1ccc2c3ncc(-c4c(C)ncn4C)cc3n(C(c3ccccc3F)C3CCOCC3)c2n1.COc1nccc2c1c1ncc(-c3c(C)ncn3C)cc1n2C(c1ccccc1F)C1CCOCC1.Cc1ncn(C)c1-c1cnc2c3c(S(C)(=O)=O)nccc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.Cc1ncn(C)c1-c1cnc2c3cc(S(C)(=O)=O)ncc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1.Cc1ncn(C)c1-c1cnc2c3ccnc(F)c3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C28H28FN5O3S.2C28H28FN5O2.C28H29N5O3S.C27H25F2N5O/c1-17-27(33(2)16-32-17)19-12-23-26(31-14-19)21-13-25(38(3,35)36)30-15-24(21)34(23)28(18-8-10-37-11-9-18)20-6-4-5-7-22(20)29;1-17-26(33(2)16-32-17)19-14-23-25(31-15-19)24-22(8-11-30-28(24)35-3)34(23)27(18-9-12-36-13-10-18)20-6-4-5-7-21(20)29;1-17-26(33(2)16-31-17)19-14-23-25(30-15-19)21-8-9-24(35-3)32-28(21)34(23)27(18-10-12-36-13-11-18)20-6-4-5-7-22(20)29;1-18-26(32(2)17-31-18)21-15-23-25(30-16-21)24-22(9-12-29-28(24)37(3,34)35)33(23)27(19-7-5-4-6-8-19)20-10-13-36-14-11-20;1-16-24(33(2)15-32-16)18-13-22-23(31-14-18)20-7-10-30-27(29)26(20)34(22)25(17-8-11-35-12-9-17)19-5-3-4-6-21(19)28/h4-7,12-16,18,28H,8-11H2,1-3H3;4-8,11,14-16,18,27H,9-10,12-13H2,1-3H3;4-9,14-16,18,27H,10-13H2,1-3H3;4-9,12,15-17,20,27H,10-11,13-14H2,1-3H3;3-7,10,13-15,17,25H,8-9,11-12H2,1-2H3/t28-;;;27-;25-/m0..10/s1
InChIKeyZCAIROMBNHZTKC-NNEYUXKDSA-N
XLogP26.07
TPSA375.54 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds24
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002493.92
LogP ≤ 526.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 5-(3,5-dimethylimidazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(2-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-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;5-(3,5-dimethylimidazol-4-yl)-13-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Related Compounds

6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidin-4-amine;4-[7-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;4-[7-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;2-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide
CID 158134625
6-ethylsulfanyl-2,2-dimethyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3H-furo[3,2-b]pyridine;4-ethylsulfanyl-2,2-dimethyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3H-furo[2,3-c]pyridine;2-[3-ethylsulfanyl-5-(2-methylprop-2-enoxy)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;5-ethylsulfanyl-2-(2-methylprop-2-enyl)-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridin-3-ol;5-ethylsulfanyl-4-(2-methylprop-2-enyl)-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridin-3-ol;5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridin-3-ol;6-ethylsulfonyl-2,2-dimethyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3H-furo[3,2-b]pyridine;methane;2-methylprop-2-en-1-ol
CID 159258684
2-Ethylsulfonyl-6-methoxy-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoxaline;4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline;3-ethylsulfonyl-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]quinoline
CID 160597310
8-[(4,4-Difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 160620342
CID 157263604
CID 157263604
N,N-dimethyl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridin-2-amine;7-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;7-(6-methoxy-5-methyl-3-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;molecular hydrogen
CID 157632458
2-(6-amino-5-methyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-(cyclohexylmethyl)-5-(3,6-dihydro-2H-pyran-4-yl)-2-(5-methylsulfonyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(3-fluoro-2-pyridinyl)methyl]-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 157919009
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methoxy-4-methylpyrimidin-5-yl)-2-methylimidazo[1,2-c]pyrimidin-5-amine;N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-methyl-8-(2-methyl-4-methylsulfonylphenyl)imidazo[1,2-c]pyrimidin-5-amine;N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-methyl-8-(4-methyl-2-propan-2-yloxypyrimidin-5-yl)imidazo[1,2-c]pyrimidin-5-amine
CID 157984667
2-[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide;2-[2-(6-fluoro-1H-inden-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide;1-imino-2-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1-oxide;2-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-1-methyliminothiolane 1-oxide;1-methylimino-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]thiolane 1-oxide
CID 158065096
2-[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide;2-[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-1-iminothiolane 1-oxide;[1-[4-(1,1-dioxothiolan-2-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]methanol;2-[2-[2-(fluoromethyl)benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide;1-imino-2-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1-oxide
CID 158615812
2,5-bis(6-methoxy-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-(4-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-5-phenyl-N-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(2-methylsulfonyl-1,3-thiazol-4-yl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 158998864
5-[(4,4-Difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole
CID 159357485

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylimidazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(2-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-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;5-(3,5-dimethylimidazol-4-yl)-13-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 5-(3,5-dimethylimidazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(2-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-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;5-(3,5-dimethylimidazol-4-yl)-13-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 162078516) is 5-(3,5-dimethylimidazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(2-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-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;5-(3,5-dimethylimidazol-4-yl)-13-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 5-(3,5-dimethylimidazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(2-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-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;5-(3,5-dimethylimidazol-4-yl)-13-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 5-(3,5-dimethylimidazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(2-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-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;5-(3,5-dimethylimidazol-4-yl)-13-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is COc1ccc2c3ncc(-c4c(C)ncn4C)cc3n(C(c3ccccc3F)C3CCOCC3)c2n1.COc1nccc2c1c1ncc(-c3c(C)ncn3C)cc1n2C(c1ccccc1F)C1CCOCC1.Cc1ncn(C)c1-c1cnc2c3c(S(C)(=O)=O)nccc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.Cc1ncn(C)c1-c1cnc2c3cc(S(C)(=O)=O)ncc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1.Cc1ncn(C)c1-c1cnc2c3ccnc(F)c3n([C@H](c3ccccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 5-(3,5-dimethylimidazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(2-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-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;5-(3,5-dimethylimidazol-4-yl)-13-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is ZCAIROMBNHZTKC-NNEYUXKDSA-N. The full InChI is InChI=1S/C28H28FN5O3S.2C28H28FN5O2.C28H29N5O3S.C27H25F2N5O/c1-17-27(33(2)16-32-17)19-12-23-26(31-14-19)21-13-25(38(3,35)36)30-15-24(21)34(23)28(18-8-10-37-11-9-18)20-6-4-5-7-22(20)29;1-17-26(33(2)16-32-17)19-14-23-25(31-15-19)24-22(8-11-30-28(24)35-3)34(23)27(18-9-12-36-13-10-18)20-6-4-5-7-21(20)29;1-17-26(33(2)16-31-17)19-14-23-25(30-15-19)21-8-9-24(35-3)32-28(21)34(23)27(18-10-12-36-13-11-18)20-6-4-5-7-22(20)29;1-18-26(32(2)17-31-18)21-15-23-25(30-16-21)24-22(9-12-29-28(24)37(3,34)35)33(23)27(19-7-5-4-6-8-19)20-10-13-36-14-11-20;1-16-24(33(2)15-32-16)18-13-22-23(31-14-18)20-7-10-30-27(29)26(20)34(22)25(17-8-11-35-12-9-17)19-5-3-4-6-21(19)28/h4-7,12-16,18,28H,8-11H2,1-3H3;4-8,11,14-16,18,27H,9-10,12-13H2,1-3H3;4-9,14-16,18,27H,10-13H2,1-3H3;4-9,12,15-17,20,27H,10-11,13-14H2,1-3H3;3-7,10,13-15,17,25H,8-9,11-12H2,1-2H3/t28-;;;27-;25-/m0..10/s1.
What are the key properties of 5-(3,5-dimethylimidazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(2-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-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;5-(3,5-dimethylimidazol-4-yl)-13-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
5-(3,5-dimethylimidazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(2-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-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;5-(3,5-dimethylimidazol-4-yl)-13-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 2493.92 g/mol, XLogP of 26.07, 24 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylimidazol-4-yl)-10-fluoro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(2-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-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-12-methylsulfonyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;5-(3,5-dimethylimidazol-4-yl)-13-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 162078516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).