(5aR,9aR)-3-benzoyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-N,N,2,6,9a-pentamethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-3-carboxamide;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methyltetrazol-5-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methyl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-3-methoxy-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one

C157H173FN34O11 — CID 159292188

IUPAC(5aR,9aR)-3-benzoyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-N,N,2,6,9a-pentamethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-3-carboxamide;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methyltetrazol-5-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methyl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-3-methoxy-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cccc(C)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cccc(F)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cnn(C)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ncn(C)n4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4nnn(C)n4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(C(=O)N(C)C)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(C(=O)c4ccccc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(OC)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C23H23N3O2.C22H23N3O.C21H20FN3O.C19H22N6O.C19H21N5O.C18H21N7O.C18H22N4O2.C17H21N3O2/c1-22(2)17-12-11-15-18(19(27)14-9-7-6-8-10-14)26(5)25-20(15)23(17,3)13-16(24-4)21(22)28;1-13-7-6-8-15(11-13)19-16-9-10-17-14(2)20(26)18(23-4)12-22(17,3)21(16)24-25(19)5;1-12-16-9-8-15-18(13-6-5-7-14(22)10-13)25(4)24-20(15)21(16,2)11-17(23-3)19(12)26;1-18(2)13-8-7-11-14(17-21-10-24(5)23-17)25(6)22-15(11)19(13,3)9-12(20-4)16(18)26;1-11-14-7-6-13-16(12-9-21-23(4)10-12)24(5)22-18(13)19(14,2)8-15(20-3)17(11)25;1-17(2)12-8-7-10-13(16-20-23-25(6)22-16)24(5)21-14(10)18(12,3)9-11(19-4)15(17)26;1-10-12-8-7-11-14(17(24)21(4)5)22(6)20-16(11)18(12,2)9-13(19-3)15(10)23;1-16(2)12-8-7-10-13(19-20(5)15(10)22-6)17(12,3)9-11(18-4)14(16)21/h6-10,13,17H,11-12H2,1-3,5H3;6-8,11-12,14,17H,9-10H2,1-3,5H3;5-7,10-12,16H,8-9H2,1-2,4H3;9-10,13H,7-8H2,1-3,5-6H3;8-11,14H,6-7H2,1-2,4-5H3;9,12H,7-8H2,1-3,5-6H3;9-10,12H,7-8H2,1-2,4-6H3;9,12H,7-8H2,1-3,5-6H3/t17-,23-;14-,17-,22-;12-,16-,21-;13-,19-;11-,14-,19-;12-,18-;10-,12-,18-;12-,17-/m00000000/s1
InChIKeyLAGOIDUXTUWYDM-IXYHTTRRSA-N
MW2731.34 g/mol
LogP23.77
Rot. Bonds9

About (5aR,9aR)-3-benzoyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-N,N,2,6,9a-pentamethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-3-carboxamide;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methyltetrazol-5-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methyl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-3-methoxy-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one

(5aR,9aR)-3-benzoyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-N,N,2,6,9a-pentamethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-3-carboxamide;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methyltetrazol-5-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methyl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-3-methoxy-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one (PubChem CID 159292188) has the molecular formula C157H173FN34O11 and a molecular weight of 2731.34 g/mol. Its IUPAC name is (5aR,9aR)-3-benzoyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-N,N,2,6,9a-pentamethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-3-carboxamide;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methyltetrazol-5-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methyl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-3-methoxy-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,9aR)-3-benzoyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-N,N,2,6,9a-pentamethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-3-carboxamide;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methyltetrazol-5-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methyl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-3-methoxy-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
PubChem CID159292188
Molecular FormulaC157H173FN34O11
Molecular Weight2731.34 g/mol
Exact Mass2729.40
IUPAC Name(5aR,9aR)-3-benzoyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-N,N,2,6,9a-pentamethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-3-carboxamide;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methyltetrazol-5-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methyl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-3-methoxy-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cccc(C)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cccc(F)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cnn(C)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ncn(C)n4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4nnn(C)n4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(C(=O)N(C)C)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(C(=O)c4ccccc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(OC)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C23H23N3O2.C22H23N3O.C21H20FN3O.C19H22N6O.C19H21N5O.C18H21N7O.C18H22N4O2.C17H21N3O2/c1-22(2)17-12-11-15-18(19(27)14-9-7-6-8-10-14)26(5)25-20(15)23(17,3)13-16(24-4)21(22)28;1-13-7-6-8-15(11-13)19-16-9-10-17-14(2)20(26)18(23-4)12-22(17,3)21(16)24-25(19)5;1-12-16-9-8-15-18(13-6-5-7-14(22)10-13)25(4)24-20(15)21(16,2)11-17(23-3)19(12)26;1-18(2)13-8-7-11-14(17-21-10-24(5)23-17)25(6)22-15(11)19(13,3)9-12(20-4)16(18)26;1-11-14-7-6-13-16(12-9-21-23(4)10-12)24(5)22-18(13)19(14,2)8-15(20-3)17(11)25;1-17(2)12-8-7-10-13(16-20-23-25(6)22-16)24(5)21-14(10)18(12,3)9-11(19-4)15(17)26;1-10-12-8-7-11-14(17(24)21(4)5)22(6)20-16(11)18(12,2)9-13(19-3)15(10)23;1-16(2)12-8-7-10-13(19-20(5)15(10)22-6)17(12,3)9-11(18-4)14(16)21/h6-10,13,17H,11-12H2,1-3,5H3;6-8,11-12,14,17H,9-10H2,1-3,5H3;5-7,10-12,16H,8-9H2,1-2,4H3;9-10,13H,7-8H2,1-3,5-6H3;8-11,14H,6-7H2,1-2,4-5H3;9,12H,7-8H2,1-3,5-6H3;9-10,12H,7-8H2,1-2,4-6H3;9,12H,7-8H2,1-3,5-6H3/t17-,23-;14-,17-,22-;12-,16-,21-;13-,19-;11-,14-,19-;12-,18-;10-,12-,18-;12-,17-/m00000000/s1
InChIKeyLAGOIDUXTUWYDM-IXYHTTRRSA-N
XLogP23.77
TPSA452.74 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds9
Heavy Atoms203
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002731.34
LogP ≤ 523.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Analyze (5aR,9aR)-3-benzoyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-N,N,2,6,9a-pentamethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-3-carboxamide;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methyltetrazol-5-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methyl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-3-methoxy-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one with MolForge

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Launch Full Analysis

Related Compounds

(5aR,9aR)-3-benzoyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methyltetrazol-5-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methyl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-3-methoxy-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
CID 158398460
(5aR,6R,9aS)-2-[3-(2,4-dimethylfuran-3-yl)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(5-methyl-3-pyridinyl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
CID 159008751
(5aS,6S,9aR)-3-(2-fluorophenyl)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methyl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-3-methoxy-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
CID 160652156
(5aR,9aR)-3-benzoyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methyltetrazol-5-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methyl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-3-methoxy-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
CID 161036262
(5aR,9aR)-3-benzoyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methyltetrazol-5-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methyl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-3-methoxy-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
CID 161160086
(5aS,6S,9aR)-3-(2-fluorophenyl)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methyl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-3-methoxy-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
CID 167586800

Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-3-benzoyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-N,N,2,6,9a-pentamethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-3-carboxamide;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methyltetrazol-5-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methyl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-3-methoxy-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The IUPAC name of (5aR,9aR)-3-benzoyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-N,N,2,6,9a-pentamethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-3-carboxamide;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methyltetrazol-5-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methyl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-3-methoxy-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one (CID 159292188) is (5aR,9aR)-3-benzoyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-N,N,2,6,9a-pentamethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-3-carboxamide;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methyltetrazol-5-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methyl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-3-methoxy-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one.
What is the SMILES notation for (5aR,9aR)-3-benzoyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-N,N,2,6,9a-pentamethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-3-carboxamide;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methyltetrazol-5-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methyl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-3-methoxy-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The canonical SMILES for (5aR,9aR)-3-benzoyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-N,N,2,6,9a-pentamethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-3-carboxamide;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methyltetrazol-5-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methyl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-3-methoxy-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one is [C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cccc(C)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cccc(F)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cnn(C)c4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ncn(C)n4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4nnn(C)n4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(C(=O)N(C)C)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(C(=O)c4ccccc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(OC)c3CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (5aR,9aR)-3-benzoyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-N,N,2,6,9a-pentamethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-3-carboxamide;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methyltetrazol-5-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methyl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-3-methoxy-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The InChIKey is LAGOIDUXTUWYDM-IXYHTTRRSA-N. The full InChI is InChI=1S/C23H23N3O2.C22H23N3O.C21H20FN3O.C19H22N6O.C19H21N5O.C18H21N7O.C18H22N4O2.C17H21N3O2/c1-22(2)17-12-11-15-18(19(27)14-9-7-6-8-10-14)26(5)25-20(15)23(17,3)13-16(24-4)21(22)28;1-13-7-6-8-15(11-13)19-16-9-10-17-14(2)20(26)18(23-4)12-22(17,3)21(16)24-25(19)5;1-12-16-9-8-15-18(13-6-5-7-14(22)10-13)25(4)24-20(15)21(16,2)11-17(23-3)19(12)26;1-18(2)13-8-7-11-14(17-21-10-24(5)23-17)25(6)22-15(11)19(13,3)9-12(20-4)16(18)26;1-11-14-7-6-13-16(12-9-21-23(4)10-12)24(5)22-18(13)19(14,2)8-15(20-3)17(11)25;1-17(2)12-8-7-10-13(16-20-23-25(6)22-16)24(5)21-14(10)18(12,3)9-11(19-4)15(17)26;1-10-12-8-7-11-14(17(24)21(4)5)22(6)20-16(11)18(12,2)9-13(19-3)15(10)23;1-16(2)12-8-7-10-13(19-20(5)15(10)22-6)17(12,3)9-11(18-4)14(16)21/h6-10,13,17H,11-12H2,1-3,5H3;6-8,11-12,14,17H,9-10H2,1-3,5H3;5-7,10-12,16H,8-9H2,1-2,4H3;9-10,13H,7-8H2,1-3,5-6H3;8-11,14H,6-7H2,1-2,4-5H3;9,12H,7-8H2,1-3,5-6H3;9-10,12H,7-8H2,1-2,4-6H3;9,12H,7-8H2,1-3,5-6H3/t17-,23-;14-,17-,22-;12-,16-,21-;13-,19-;11-,14-,19-;12-,18-;10-,12-,18-;12-,17-/m00000000/s1.
What are the key properties of (5aR,9aR)-3-benzoyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-N,N,2,6,9a-pentamethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-3-carboxamide;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methyltetrazol-5-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methyl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-3-methoxy-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
(5aR,9aR)-3-benzoyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-N,N,2,6,9a-pentamethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-3-carboxamide;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methyltetrazol-5-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methyl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-3-methoxy-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one has a molecular weight of 2731.34 g/mol, XLogP of 23.77, 9 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-3-benzoyl-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-N,N,2,6,9a-pentamethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-3-carboxamide;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methyltetrazol-5-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(1-methyl-1,2,4-triazol-3-yl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(3-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-3-methoxy-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one is sourced from PubChem (CID 159292188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).