(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

C139H111ClF5N23O5S2 — CID 159045067

IUPAC(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
SMILES[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3ccc(-c4ccncn4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccc(Cl)cc4s3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccccc4[nH]3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccccc4n3C)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccccc4s3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C30H24FN5O.C28H24FN5O.C27H20ClFN4OS.C27H22FN5O.C27H21FN4OS/c1-18-23-13-12-22-27(21-6-4-5-7-24(21)31)35-36(29(22)30(23,2)16-26(32-3)28(18)37)20-10-8-19(9-11-20)25-14-15-33-17-34-25;1-16-19-14-13-18-24(17-9-5-6-10-20(17)29)32-34(26(18)28(19,2)15-22(30-3)25(16)35)27-31-21-11-7-8-12-23(21)33(27)4;1-14-18-10-9-17-23(16-6-4-5-7-19(16)29)32-33(25(17)27(18,2)13-21(30-3)24(14)34)26-31-20-11-8-15(28)12-22(20)35-26;1-15-18-13-12-17-23(16-8-4-5-9-19(16)28)32-33(26-30-20-10-6-7-11-21(20)31-26)25(17)27(18,2)14-22(29-3)24(15)34;1-15-18-13-12-17-23(16-8-4-5-9-19(16)28)31-32(26-30-20-10-6-7-11-22(20)34-26)25(17)27(18,2)14-21(29-3)24(15)33/h4-11,14-18,23H,12-13H2,1-2H3;5-12,15-16,19H,13-14H2,1-2,4H3;4-8,11-14,18H,9-10H2,1-2H3;4-11,14-15,18H,12-13H2,1-2H3,(H,30,31);4-11,14-15,18H,12-13H2,1-2H3/t18-,23-,30-;16-,19-,28-;14-,18-,27-;2*15-,18-,27-/m11111/s1
InChIKeyJWNYIKGFUGDYFJ-IDQWNWCSSA-N
MW2378.15 g/mol
LogP29.70
Rot. Bonds11

About (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

(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 (PubChem CID 159045067) has the molecular formula C139H111ClF5N23O5S2 and a molecular weight of 2378.15 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159045067
Molecular FormulaC139H111ClF5N23O5S2
Molecular Weight2378.15 g/mol
Exact Mass2375.82
IUPAC Name(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
SMILES[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3ccc(-c4ccncn4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccc(Cl)cc4s3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccccc4[nH]3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccccc4n3C)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccccc4s3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C30H24FN5O.C28H24FN5O.C27H20ClFN4OS.C27H22FN5O.C27H21FN4OS/c1-18-23-13-12-22-27(21-6-4-5-7-24(21)31)35-36(29(22)30(23,2)16-26(32-3)28(18)37)20-10-8-19(9-11-20)25-14-15-33-17-34-25;1-16-19-14-13-18-24(17-9-5-6-10-20(17)29)32-34(26(18)28(19,2)15-22(30-3)25(16)35)27-31-21-11-7-8-12-23(21)33(27)4;1-14-18-10-9-17-23(16-6-4-5-7-19(16)29)32-33(25(17)27(18,2)13-21(30-3)24(14)34)26-31-20-11-8-15(28)12-22(20)35-26;1-15-18-13-12-17-23(16-8-4-5-9-19(16)28)32-33(26-30-20-10-6-7-11-21(20)31-26)25(17)27(18,2)14-22(29-3)24(15)34;1-15-18-13-12-17-23(16-8-4-5-9-19(16)28)31-32(26-30-20-10-6-7-11-22(20)34-26)25(17)27(18,2)14-21(29-3)24(15)33/h4-11,14-18,23H,12-13H2,1-2H3;5-12,15-16,19H,13-14H2,1-2,4H3;4-8,11-14,18H,9-10H2,1-2H3;4-11,14-15,18H,12-13H2,1-2H3,(H,30,31);4-11,14-15,18H,12-13H2,1-2H3/t18-,23-,30-;16-,19-,28-;14-,18-,27-;2*15-,18-,27-/m11111/s1
InChIKeyJWNYIKGFUGDYFJ-IDQWNWCSSA-N
XLogP29.70
TPSA294.31 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds11
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002378.15
LogP ≤ 529.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
CID 157190564
(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)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
CID 162209000

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3ccc(-c4ccncn4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccc(Cl)cc4s3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccccc4[nH]3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccccc4n3C)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccccc4s3)CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (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?
The InChIKey is JWNYIKGFUGDYFJ-IDQWNWCSSA-N. The full InChI is InChI=1S/C30H24FN5O.C28H24FN5O.C27H20ClFN4OS.C27H22FN5O.C27H21FN4OS/c1-18-23-13-12-22-27(21-6-4-5-7-24(21)31)35-36(29(22)30(23,2)16-26(32-3)28(18)37)20-10-8-19(9-11-20)25-14-15-33-17-34-25;1-16-19-14-13-18-24(17-9-5-6-10-20(17)29)32-34(26(18)28(19,2)15-22(30-3)25(16)35)27-31-21-11-7-8-12-23(21)33(27)4;1-14-18-10-9-17-23(16-6-4-5-7-19(16)29)32-33(25(17)27(18,2)13-21(30-3)24(14)34)26-31-20-11-8-15(28)12-22(20)35-26;1-15-18-13-12-17-23(16-8-4-5-9-19(16)28)32-33(26-30-20-10-6-7-11-21(20)31-26)25(17)27(18,2)14-22(29-3)24(15)34;1-15-18-13-12-17-23(16-8-4-5-9-19(16)28)31-32(26-30-20-10-6-7-11-22(20)34-26)25(17)27(18,2)14-21(29-3)24(15)33/h4-11,14-18,23H,12-13H2,1-2H3;5-12,15-16,19H,13-14H2,1-2,4H3;4-8,11-14,18H,9-10H2,1-2H3;4-11,14-15,18H,12-13H2,1-2H3,(H,30,31);4-11,14-15,18H,12-13H2,1-2H3/t18-,23-,30-;16-,19-,28-;14-,18-,27-;2*15-,18-,27-/m11111/s1.
What are the key properties of (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?
(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 has a molecular weight of 2378.15 g/mol, XLogP of 29.70, 11 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159045067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).