(5aR,9aR)-3-(2-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((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-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one

C181H193FN24O8 — CID 158695271

IUPAC(5aR,9aR)-3-(2-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((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-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3c(cnn3-c3ccccc3)CC[C@H]2C(C)(C)C1=O.[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(-c4ccc(C)cc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cccc(C)c4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cccc(C)c4)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(-c4ccccc4C)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4F)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/6C23H25N3O.C22H22FN3O.C21H21N3O/c2*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*1-14-8-7-9-15(12-14)19-16-10-11-18-22(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;1-20(2)17-11-10-14-13-23-24(15-8-6-5-7-9-15)18(14)21(17,3)12-16(22-4)19(20)25/h2*7-10,13,18H,11-12H2,1-4,6H3;2*7-9,12-13,18H,10-11H2,1-4,6H3;2*7-10,13,18H,11-12H2,1-4,6H3;6-9,12,17H,10-11H2,1-3,5H3;5-9,12-13,17H,10-11H2,1-3H3/t6*18-,23-;17-,22-;17-,21-/m00000000/s1
InChIKeyIGVZDLQAKKZXFV-LLHSJRQESA-N
MW2851.69 g/mol
LogP36.33
Rot. Bonds8

About (5aR,9aR)-3-(2-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((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-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one

(5aR,9aR)-3-(2-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((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-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one (PubChem CID 158695271) has the molecular formula C181H193FN24O8 and a molecular weight of 2851.69 g/mol. Its IUPAC name is (5aR,9aR)-3-(2-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((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-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,9aR)-3-(2-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((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-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
PubChem CID158695271
Molecular FormulaC181H193FN24O8
Molecular Weight2851.69 g/mol
Exact Mass2849.54
IUPAC Name(5aR,9aR)-3-(2-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((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-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3c(cnn3-c3ccccc3)CC[C@H]2C(C)(C)C1=O.[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(-c4ccc(C)cc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cccc(C)c4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cccc(C)c4)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(-c4ccccc4C)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4F)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/6C23H25N3O.C22H22FN3O.C21H21N3O/c2*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*1-14-8-7-9-15(12-14)19-16-10-11-18-22(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;1-20(2)17-11-10-14-13-23-24(15-8-6-5-7-9-15)18(14)21(17,3)12-16(22-4)19(20)25/h2*7-10,13,18H,11-12H2,1-4,6H3;2*7-9,12-13,18H,10-11H2,1-4,6H3;2*7-10,13,18H,11-12H2,1-4,6H3;6-9,12,17H,10-11H2,1-3,5H3;5-9,12-13,17H,10-11H2,1-3H3/t6*18-,23-;17-,22-;17-,21-/m00000000/s1
InChIKeyIGVZDLQAKKZXFV-LLHSJRQESA-N
XLogP36.33
TPSA314.00 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds8
Heavy Atoms214
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002851.69
LogP ≤ 536.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze (5aR,9aR)-3-(2-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((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-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-3-(2-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((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-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The IUPAC name of (5aR,9aR)-3-(2-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((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-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one (CID 158695271) is (5aR,9aR)-3-(2-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((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-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one.
What is the SMILES notation for (5aR,9aR)-3-(2-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((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-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The canonical SMILES for (5aR,9aR)-3-(2-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((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-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one is [C-]#[N+]C1=C[C@]2(C)c3c(cnn3-c3ccccc3)CC[C@H]2C(C)(C)C1=O.[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(-c4ccc(C)cc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cccc(C)c4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cccc(C)c4)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(-c4ccccc4C)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4ccccc4F)c3CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (5aR,9aR)-3-(2-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((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-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The InChIKey is IGVZDLQAKKZXFV-LLHSJRQESA-N. The full InChI is InChI=1S/6C23H25N3O.C22H22FN3O.C21H21N3O/c2*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*1-14-8-7-9-15(12-14)19-16-10-11-18-22(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;1-20(2)17-11-10-14-13-23-24(15-8-6-5-7-9-15)18(14)21(17,3)12-16(22-4)19(20)25/h2*7-10,13,18H,11-12H2,1-4,6H3;2*7-9,12-13,18H,10-11H2,1-4,6H3;2*7-10,13,18H,11-12H2,1-4,6H3;6-9,12,17H,10-11H2,1-3,5H3;5-9,12-13,17H,10-11H2,1-3H3/t6*18-,23-;17-,22-;17-,21-/m00000000/s1.
What are the key properties of (5aR,9aR)-3-(2-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((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-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
(5aR,9aR)-3-(2-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((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-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one has a molecular weight of 2851.69 g/mol, XLogP of 36.33, 8 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-3-(2-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(2-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one);bis((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-6,6,9a-trimethyl-1-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one is sourced from PubChem (CID 158695271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).