(5aR,9aR)-3-(2-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,9a-dimethyl-3-phenylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-pyridin-3-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one

C180H189ClFN25O8 — CID 158448822

IUPAC(5aR,9aR)-3-(2-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,9a-dimethyl-3-phenylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-pyridin-3-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccc(C)cc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cccc(F)c4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]2C2(CCCC2)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4C)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4C)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4Cl)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cccnc4)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C24H25N3O.3C23H25N3O.C22H22ClN3O.C22H22FN3O.C22H23N3O.C21H22N4O/c1-23-15-18(25-2)22(28)24(13-7-8-14-24)19(23)12-11-17-20(27(3)26-21(17)23)16-9-5-4-6-10-16;1-14-7-9-15(10-8-14)19-16-11-12-18-22(2,3)21(27)17(24-5)13-23(18,4)20(16)25-26(19)6;2*1-14-9-7-8-10-15(14)19-16-11-12-18-22(2,3)21(27)17(24-5)13-23(18,4)20(16)25-26(19)6;1-21(2)17-11-10-14-18(13-8-6-7-9-15(13)23)26(5)25-19(14)22(17,3)12-16(24-4)20(21)27;1-21(2)17-10-9-15-18(13-7-6-8-14(23)11-13)26(5)25-19(15)22(17,3)12-16(24-4)20(21)27;1-21(2)17-12-11-15-18(14-9-7-6-8-10-14)25(5)24-19(15)22(17,3)13-16(23-4)20(21)26;1-20(2)16-9-8-14-17(13-7-6-10-23-12-13)25(5)24-18(14)21(16,3)11-15(22-4)19(20)26/h4-6,9-10,15,19H,7-8,11-14H2,1,3H3;3*7-10,13,18H,11-12H2,1-4,6H3;6-9,12,17H,10-11H2,1-3,5H3;6-8,11-12,17H,9-10H2,1-3,5H3;6-10,13,17H,11-12H2,1-3,5H3;6-7,10-12,16H,8-9H2,1-3,5H3/t19-,23+;3*18-,23-;3*17-,22-;16-,21-/m10000000/s1
InChIKeyHDSKGMPQLWTXOM-QCBISSEESA-N
MW2885.11 g/mol
LogP36.20
Rot. Bonds8

About (5aR,9aR)-3-(2-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,9a-dimethyl-3-phenylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-pyridin-3-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one

(5aR,9aR)-3-(2-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,9a-dimethyl-3-phenylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-pyridin-3-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one (PubChem CID 158448822) has the molecular formula C180H189ClFN25O8 and a molecular weight of 2885.11 g/mol. Its IUPAC name is (5aR,9aR)-3-(2-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,9a-dimethyl-3-phenylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-pyridin-3-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,9aR)-3-(2-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,9a-dimethyl-3-phenylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-pyridin-3-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one
PubChem CID158448822
Molecular FormulaC180H189ClFN25O8
Molecular Weight2885.11 g/mol
Exact Mass2882.48
IUPAC Name(5aR,9aR)-3-(2-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,9a-dimethyl-3-phenylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-pyridin-3-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccc(C)cc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cccc(F)c4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]2C2(CCCC2)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4C)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4C)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4Cl)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cccnc4)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C24H25N3O.3C23H25N3O.C22H22ClN3O.C22H22FN3O.C22H23N3O.C21H22N4O/c1-23-15-18(25-2)22(28)24(13-7-8-14-24)19(23)12-11-17-20(27(3)26-21(17)23)16-9-5-4-6-10-16;1-14-7-9-15(10-8-14)19-16-11-12-18-22(2,3)21(27)17(24-5)13-23(18,4)20(16)25-26(19)6;2*1-14-9-7-8-10-15(14)19-16-11-12-18-22(2,3)21(27)17(24-5)13-23(18,4)20(16)25-26(19)6;1-21(2)17-11-10-14-18(13-8-6-7-9-15(13)23)26(5)25-19(14)22(17,3)12-16(24-4)20(21)27;1-21(2)17-10-9-15-18(13-7-6-8-14(23)11-13)26(5)25-19(15)22(17,3)12-16(24-4)20(21)27;1-21(2)17-12-11-15-18(14-9-7-6-8-10-14)25(5)24-19(15)22(17,3)13-16(23-4)20(21)26;1-20(2)16-9-8-14-17(13-7-6-10-23-12-13)25(5)24-18(14)21(16,3)11-15(22-4)19(20)26/h4-6,9-10,15,19H,7-8,11-14H2,1,3H3;3*7-10,13,18H,11-12H2,1-4,6H3;6-9,12,17H,10-11H2,1-3,5H3;6-8,11-12,17H,9-10H2,1-3,5H3;6-10,13,17H,11-12H2,1-3,5H3;6-7,10-12,16H,8-9H2,1-3,5H3/t19-,23+;3*18-,23-;3*17-,22-;16-,21-/m10000000/s1
InChIKeyHDSKGMPQLWTXOM-QCBISSEESA-N
XLogP36.20
TPSA326.89 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds8
Heavy Atoms215
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002885.11
LogP ≤ 536.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Analyze (5aR,9aR)-3-(2-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,9a-dimethyl-3-phenylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-pyridin-3-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-3-(2-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,9a-dimethyl-3-phenylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-pyridin-3-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The IUPAC name of (5aR,9aR)-3-(2-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,9a-dimethyl-3-phenylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-pyridin-3-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one (CID 158448822) is (5aR,9aR)-3-(2-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,9a-dimethyl-3-phenylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-pyridin-3-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one.
What is the SMILES notation for (5aR,9aR)-3-(2-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,9a-dimethyl-3-phenylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-pyridin-3-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The canonical SMILES for (5aR,9aR)-3-(2-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,9a-dimethyl-3-phenylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-pyridin-3-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one is [C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccc(C)cc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cccc(F)c4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]2C2(CCCC2)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4C)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4C)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4Cl)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cccnc4)c3CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (5aR,9aR)-3-(2-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,9a-dimethyl-3-phenylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-pyridin-3-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The InChIKey is HDSKGMPQLWTXOM-QCBISSEESA-N. The full InChI is InChI=1S/C24H25N3O.3C23H25N3O.C22H22ClN3O.C22H22FN3O.C22H23N3O.C21H22N4O/c1-23-15-18(25-2)22(28)24(13-7-8-14-24)19(23)12-11-17-20(27(3)26-21(17)23)16-9-5-4-6-10-16;1-14-7-9-15(10-8-14)19-16-11-12-18-22(2,3)21(27)17(24-5)13-23(18,4)20(16)25-26(19)6;2*1-14-9-7-8-10-15(14)19-16-11-12-18-22(2,3)21(27)17(24-5)13-23(18,4)20(16)25-26(19)6;1-21(2)17-11-10-14-18(13-8-6-7-9-15(13)23)26(5)25-19(14)22(17,3)12-16(24-4)20(21)27;1-21(2)17-10-9-15-18(13-7-6-8-14(23)11-13)26(5)25-19(15)22(17,3)12-16(24-4)20(21)27;1-21(2)17-12-11-15-18(14-9-7-6-8-10-14)25(5)24-19(15)22(17,3)13-16(23-4)20(21)26;1-20(2)16-9-8-14-17(13-7-6-10-23-12-13)25(5)24-18(14)21(16,3)11-15(22-4)19(20)26/h4-6,9-10,15,19H,7-8,11-14H2,1,3H3;3*7-10,13,18H,11-12H2,1-4,6H3;6-9,12,17H,10-11H2,1-3,5H3;6-8,11-12,17H,9-10H2,1-3,5H3;6-10,13,17H,11-12H2,1-3,5H3;6-7,10-12,16H,8-9H2,1-3,5H3/t19-,23+;3*18-,23-;3*17-,22-;16-,21-/m10000000/s1.
What are the key properties of (5aR,9aR)-3-(2-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,9a-dimethyl-3-phenylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-pyridin-3-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
(5aR,9aR)-3-(2-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,9a-dimethyl-3-phenylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-pyridin-3-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one has a molecular weight of 2885.11 g/mol, XLogP of 36.20, 8 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-3-(2-chlorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-3-(3-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,9a-dimethyl-3-phenylspiro[5,5a-dihydro-4H-benzo[g]indazole-6,1'-cyclopentane]-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-pyridin-3-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one is sourced from PubChem (CID 158448822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).