(5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-morpholin-4-ylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C171H141ClF9N27O7S3 — CID 158904640

IUPAC(5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-morpholin-4-ylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3ccc(N4CCOCC4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc(-c4ccccc4)cs3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4cc(C(F)(F)F)ccc4s3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccc(Cl)cc4s3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccccc4n3C)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nnc(-c4ccccc4)n3C)CC[C@H]12
InChIInChI=1S/C30H29FN4O2.C29H25FN6O.C29H23FN4OS.C28H20F4N4OS.C28H24FN5O.C27H20ClFN4OS/c1-19-25-12-11-24-27(23-5-3-4-6-26(23)31)33-35(29(24)30(25,2)17-20(18-32)28(19)36)22-9-7-21(8-10-22)34-13-15-37-16-14-34;1-17-22-14-13-21-24(20-11-7-8-12-23(20)30)34-36(26(21)29(22,2)15-19(16-31)25(17)37)28-33-32-27(35(28)3)18-9-5-4-6-10-18;1-17-22-13-12-21-25(20-10-6-7-11-23(20)30)33-34(27(21)29(22,2)14-19(15-31)26(17)35)28-32-24(16-36-28)18-8-4-3-5-9-18;1-14-19-9-8-18-23(17-5-3-4-6-20(17)29)35-36(25(18)27(19,2)12-15(13-33)24(14)37)26-34-21-11-16(28(30,31)32)7-10-22(21)38-26;1-16-20-13-12-19-24(18-8-4-5-9-21(18)29)32-34(26(19)28(20,2)14-17(15-30)25(16)35)27-31-22-10-6-7-11-23(22)33(27)3;1-14-19-9-8-18-23(17-5-3-4-6-20(17)29)32-33(25(18)27(19,2)12-15(13-30)24(14)34)26-31-21-10-7-16(28)11-22(21)35-26/h3-10,17,19,25H,11-16H2,1-2H3;4-12,15,17,22H,13-14H2,1-3H3;3-11,14,16-17,22H,12-13H2,1-2H3;3-7,10-12,14,19H,8-9H2,1-2H3;4-11,14,16,20H,12-13H2,1-3H3;3-7,10-12,14,19H,8-9H2,1-2H3/t19-,25-,30-;2*17-,22-,29-;14-,19-,27-;16-,20-,28-;14-,19-,27-/m111111/s1
InChIKeyJFWUWCSMQTXIGF-PHLJGDETSA-N
MW2988.83 g/mol
LogP34.54
Rot. Bonds15

About (5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-morpholin-4-ylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

(5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-morpholin-4-ylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 158904640) has the molecular formula C171H141ClF9N27O7S3 and a molecular weight of 2988.83 g/mol. Its IUPAC name is (5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-morpholin-4-ylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-morpholin-4-ylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID158904640
Molecular FormulaC171H141ClF9N27O7S3
Molecular Weight2988.83 g/mol
Exact Mass2986.02
IUPAC Name(5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-morpholin-4-ylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3ccc(N4CCOCC4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc(-c4ccccc4)cs3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4cc(C(F)(F)F)ccc4s3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccc(Cl)cc4s3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccccc4n3C)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nnc(-c4ccccc4)n3C)CC[C@H]12
InChIInChI=1S/C30H29FN4O2.C29H25FN6O.C29H23FN4OS.C28H20F4N4OS.C28H24FN5O.C27H20ClFN4OS/c1-19-25-12-11-24-27(23-5-3-4-6-26(23)31)33-35(29(24)30(25,2)17-20(18-32)28(19)36)22-9-7-21(8-10-22)34-13-15-37-16-14-34;1-17-22-14-13-21-24(20-11-7-8-12-23(20)30)34-36(26(21)29(22,2)15-19(16-31)25(17)37)28-33-32-27(35(28)3)18-9-5-4-6-10-18;1-17-22-13-12-21-25(20-10-6-7-11-23(20)30)33-34(27(21)29(22,2)14-19(15-31)26(17)35)28-32-24(16-36-28)18-8-4-3-5-9-18;1-14-19-9-8-18-23(17-5-3-4-6-20(17)29)35-36(25(18)27(19,2)12-15(13-33)24(14)37)26-34-21-11-16(28(30,31)32)7-10-22(21)38-26;1-16-20-13-12-19-24(18-8-4-5-9-21(18)29)32-34(26(19)28(20,2)14-17(15-30)25(16)35)27-31-22-10-6-7-11-23(22)33(27)3;1-14-19-9-8-18-23(17-5-3-4-6-20(17)29)32-33(25(18)27(19,2)12-15(13-30)24(14)34)26-31-21-10-7-16(28)11-22(21)35-26/h3-10,17,19,25H,11-16H2,1-2H3;4-12,15,17,22H,13-14H2,1-3H3;3-11,14,16-17,22H,12-13H2,1-2H3;3-7,10-12,14,19H,8-9H2,1-2H3;4-11,14,16,20H,12-13H2,1-3H3;3-7,10-12,14,19H,8-9H2,1-2H3/t19-,25-,30-;2*17-,22-,29-;14-,19-,27-;16-,20-,28-;14-,19-,27-/m111111/s1
InChIKeyJFWUWCSMQTXIGF-PHLJGDETSA-N
XLogP34.54
TPSA451.75 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds15
Heavy Atoms218
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002988.83
LogP ≤ 534.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-morpholin-4-ylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile with MolForge

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Related Compounds

(5aR,6R,9aS)-1-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(5-methyl-1,3-benzothiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
CID 157411672
(5aR,6R,9aS)-1-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
CID 159045067
(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(5-methyl-1,3-benzothiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-morpholin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
CID 161808232

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-morpholin-4-ylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-morpholin-4-ylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 158904640) is (5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-morpholin-4-ylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-morpholin-4-ylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-morpholin-4-ylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3ccc(N4CCOCC4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc(-c4ccccc4)cs3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4cc(C(F)(F)F)ccc4s3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccc(Cl)cc4s3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccccc4n3C)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nnc(-c4ccccc4)n3C)CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-morpholin-4-ylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is JFWUWCSMQTXIGF-PHLJGDETSA-N. The full InChI is InChI=1S/C30H29FN4O2.C29H25FN6O.C29H23FN4OS.C28H20F4N4OS.C28H24FN5O.C27H20ClFN4OS/c1-19-25-12-11-24-27(23-5-3-4-6-26(23)31)33-35(29(24)30(25,2)17-20(18-32)28(19)36)22-9-7-21(8-10-22)34-13-15-37-16-14-34;1-17-22-14-13-21-24(20-11-7-8-12-23(20)30)34-36(26(21)29(22,2)15-19(16-31)25(17)37)28-33-32-27(35(28)3)18-9-5-4-6-10-18;1-17-22-13-12-21-25(20-10-6-7-11-23(20)30)33-34(27(21)29(22,2)14-19(15-31)26(17)35)28-32-24(16-36-28)18-8-4-3-5-9-18;1-14-19-9-8-18-23(17-5-3-4-6-20(17)29)35-36(25(18)27(19,2)12-15(13-33)24(14)37)26-34-21-11-16(28(30,31)32)7-10-22(21)38-26;1-16-20-13-12-19-24(18-8-4-5-9-21(18)29)32-34(26(19)28(20,2)14-17(15-30)25(16)35)27-31-22-10-6-7-11-23(22)33(27)3;1-14-19-9-8-18-23(17-5-3-4-6-20(17)29)32-33(25(18)27(19,2)12-15(13-30)24(14)34)26-31-21-10-7-16(28)11-22(21)35-26/h3-10,17,19,25H,11-16H2,1-2H3;4-12,15,17,22H,13-14H2,1-3H3;3-11,14,16-17,22H,12-13H2,1-2H3;3-7,10-12,14,19H,8-9H2,1-2H3;4-11,14,16,20H,12-13H2,1-3H3;3-7,10-12,14,19H,8-9H2,1-2H3/t19-,25-,30-;2*17-,22-,29-;14-,19-,27-;16-,20-,28-;14-,19-,27-/m111111/s1.
What are the key properties of (5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-morpholin-4-ylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-morpholin-4-ylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 2988.83 g/mol, XLogP of 34.54, 15 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-(4-morpholin-4-ylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 158904640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).