3-tert-butyl-7,7-dimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;7,7-dimethyl-4-(2-methylphenyl)-3-phenyl-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;4-(2-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3-methyl-4-(2-methylphenyl)spiro[4,6,8,9-tetrahydro-2H-benzo[f]indazole-7,1'-cyclohexane]-5-one;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one

C198H223FN18O10 — CID 158083559

IUPAC3-tert-butyl-7,7-dimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;7,7-dimethyl-4-(2-methylphenyl)-3-phenyl-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;4-(2-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3-methyl-4-(2-methylphenyl)spiro[4,6,8,9-tetrahydro-2H-benzo[f]indazole-7,1'-cyclohexane]-5-one;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
SMILESCOc1cccc(C2C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1.Cc1[nH]nc2c1C(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(c1ccccc1F)C1=C(C2)CC(C)(C)CC1=O.Cc1ccccc1C1C2=C(Cc3[nH]nc(-c4ccccc4)c31)CC(C)(C)CC2=O.Cc1ccccc1C1C2=C(Cc3[nH]nc(C(C)(C)C)c31)CC(C)(C)CC2=O.Cc1ccccc1C1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.Cc1ccccc1C1C2=C(Cc3n[nH]c(C)c31)CC1(CCCCC1)CC2=O.Cc1ccccc1[C@@H]1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.Cc1ccccc1[C@H]1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O
InChIInChI=1S/C26H26N2O.C24H28N2O.C24H30N2O.C21H24N2O2.3C21H24N2O.C20H21FN2O.C20H22N2O/c1-16-9-7-8-12-19(16)23-22-18(14-26(2,3)15-21(22)29)13-20-24(23)25(28-27-20)17-10-5-4-6-11-17;1-15-8-4-5-9-18(15)23-21-16(2)25-26-19(21)12-17-13-24(10-6-3-7-11-24)14-20(27)22(17)23;1-14-9-7-8-10-16(14)20-19-15(12-24(5,6)13-18(19)27)11-17-21(20)22(26-25-17)23(2,3)4;1-12-18-16(23-22-12)9-14-10-21(2,3)11-17(24)19(14)20(18)13-6-5-7-15(8-13)25-4;3*1-12-7-5-6-8-15(12)20-18-13(2)22-23-16(18)9-14-10-21(3,4)11-17(24)19(14)20;1-11-17-15(23-22-11)8-12-9-20(2,3)10-16(24)18(12)19(17)13-6-4-5-7-14(13)21;1-12-17-15(22-21-12)9-14-10-20(2,3)11-16(23)18(14)19(17)13-7-5-4-6-8-13/h4-12,23H,13-15H2,1-3H3,(H,27,28);4-5,8-9,23H,3,6-7,10-14H2,1-2H3,(H,25,26);7-10,20H,11-13H2,1-6H3,(H,25,26);5-8,20H,9-11H2,1-4H3,(H,22,23);3*5-8,20H,9-11H2,1-4H3,(H,22,23);4-7,19H,8-10H2,1-3H3,(H,22,23);4-8,19H,9-11H2,1-3H3,(H,21,22)/t;;;;2*20-;;;/m....10.../s1
InChIKeyFNFWTJDKVKDFNW-YYWBOAISSA-N
MW3034.08 g/mol
LogP42.10
Rot. Bonds11

About 3-tert-butyl-7,7-dimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;7,7-dimethyl-4-(2-methylphenyl)-3-phenyl-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;4-(2-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3-methyl-4-(2-methylphenyl)spiro[4,6,8,9-tetrahydro-2H-benzo[f]indazole-7,1'-cyclohexane]-5-one;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one

3-tert-butyl-7,7-dimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;7,7-dimethyl-4-(2-methylphenyl)-3-phenyl-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;4-(2-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3-methyl-4-(2-methylphenyl)spiro[4,6,8,9-tetrahydro-2H-benzo[f]indazole-7,1'-cyclohexane]-5-one;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one (PubChem CID 158083559) has the molecular formula C198H223FN18O10 and a molecular weight of 3034.08 g/mol. Its IUPAC name is 3-tert-butyl-7,7-dimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;7,7-dimethyl-4-(2-methylphenyl)-3-phenyl-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;4-(2-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3-methyl-4-(2-methylphenyl)spiro[4,6,8,9-tetrahydro-2H-benzo[f]indazole-7,1'-cyclohexane]-5-one;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one.

Molecular Properties

Compound Name3-tert-butyl-7,7-dimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;7,7-dimethyl-4-(2-methylphenyl)-3-phenyl-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;4-(2-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3-methyl-4-(2-methylphenyl)spiro[4,6,8,9-tetrahydro-2H-benzo[f]indazole-7,1'-cyclohexane]-5-one;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
PubChem CID158083559
Molecular FormulaC198H223FN18O10
Molecular Weight3034.08 g/mol
Exact Mass3031.75
IUPAC Name3-tert-butyl-7,7-dimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;7,7-dimethyl-4-(2-methylphenyl)-3-phenyl-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;4-(2-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3-methyl-4-(2-methylphenyl)spiro[4,6,8,9-tetrahydro-2H-benzo[f]indazole-7,1'-cyclohexane]-5-one;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
SMILESCOc1cccc(C2C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1.Cc1[nH]nc2c1C(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(c1ccccc1F)C1=C(C2)CC(C)(C)CC1=O.Cc1ccccc1C1C2=C(Cc3[nH]nc(-c4ccccc4)c31)CC(C)(C)CC2=O.Cc1ccccc1C1C2=C(Cc3[nH]nc(C(C)(C)C)c31)CC(C)(C)CC2=O.Cc1ccccc1C1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.Cc1ccccc1C1C2=C(Cc3n[nH]c(C)c31)CC1(CCCCC1)CC2=O.Cc1ccccc1[C@@H]1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.Cc1ccccc1[C@H]1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O
InChIInChI=1S/C26H26N2O.C24H28N2O.C24H30N2O.C21H24N2O2.3C21H24N2O.C20H21FN2O.C20H22N2O/c1-16-9-7-8-12-19(16)23-22-18(14-26(2,3)15-21(22)29)13-20-24(23)25(28-27-20)17-10-5-4-6-11-17;1-15-8-4-5-9-18(15)23-21-16(2)25-26-19(21)12-17-13-24(10-6-3-7-11-24)14-20(27)22(17)23;1-14-9-7-8-10-16(14)20-19-15(12-24(5,6)13-18(19)27)11-17-21(20)22(26-25-17)23(2,3)4;1-12-18-16(23-22-12)9-14-10-21(2,3)11-17(24)19(14)20(18)13-6-5-7-15(8-13)25-4;3*1-12-7-5-6-8-15(12)20-18-13(2)22-23-16(18)9-14-10-21(3,4)11-17(24)19(14)20;1-11-17-15(23-22-11)8-12-9-20(2,3)10-16(24)18(12)19(17)13-6-4-5-7-14(13)21;1-12-17-15(22-21-12)9-14-10-20(2,3)11-16(23)18(14)19(17)13-7-5-4-6-8-13/h4-12,23H,13-15H2,1-3H3,(H,27,28);4-5,8-9,23H,3,6-7,10-14H2,1-2H3,(H,25,26);7-10,20H,11-13H2,1-6H3,(H,25,26);5-8,20H,9-11H2,1-4H3,(H,22,23);3*5-8,20H,9-11H2,1-4H3,(H,22,23);4-7,19H,8-10H2,1-3H3,(H,22,23);4-8,19H,9-11H2,1-3H3,(H,21,22)/t;;;;2*20-;;;/m....10.../s1
InChIKeyFNFWTJDKVKDFNW-YYWBOAISSA-N
XLogP42.10
TPSA420.98 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms227
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003034.08
LogP ≤ 542.10
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Analyze 3-tert-butyl-7,7-dimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;7,7-dimethyl-4-(2-methylphenyl)-3-phenyl-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;4-(2-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3-methyl-4-(2-methylphenyl)spiro[4,6,8,9-tetrahydro-2H-benzo[f]indazole-7,1'-cyclohexane]-5-one;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-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 3-tert-butyl-7,7-dimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;7,7-dimethyl-4-(2-methylphenyl)-3-phenyl-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;4-(2-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3-methyl-4-(2-methylphenyl)spiro[4,6,8,9-tetrahydro-2H-benzo[f]indazole-7,1'-cyclohexane]-5-one;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?
The IUPAC name of 3-tert-butyl-7,7-dimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;7,7-dimethyl-4-(2-methylphenyl)-3-phenyl-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;4-(2-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3-methyl-4-(2-methylphenyl)spiro[4,6,8,9-tetrahydro-2H-benzo[f]indazole-7,1'-cyclohexane]-5-one;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one (CID 158083559) is 3-tert-butyl-7,7-dimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;7,7-dimethyl-4-(2-methylphenyl)-3-phenyl-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;4-(2-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3-methyl-4-(2-methylphenyl)spiro[4,6,8,9-tetrahydro-2H-benzo[f]indazole-7,1'-cyclohexane]-5-one;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one.
What is the SMILES notation for 3-tert-butyl-7,7-dimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;7,7-dimethyl-4-(2-methylphenyl)-3-phenyl-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;4-(2-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3-methyl-4-(2-methylphenyl)spiro[4,6,8,9-tetrahydro-2H-benzo[f]indazole-7,1'-cyclohexane]-5-one;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?
The canonical SMILES for 3-tert-butyl-7,7-dimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;7,7-dimethyl-4-(2-methylphenyl)-3-phenyl-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;4-(2-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3-methyl-4-(2-methylphenyl)spiro[4,6,8,9-tetrahydro-2H-benzo[f]indazole-7,1'-cyclohexane]-5-one;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one is COc1cccc(C2C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1.Cc1[nH]nc2c1C(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(c1ccccc1F)C1=C(C2)CC(C)(C)CC1=O.Cc1ccccc1C1C2=C(Cc3[nH]nc(-c4ccccc4)c31)CC(C)(C)CC2=O.Cc1ccccc1C1C2=C(Cc3[nH]nc(C(C)(C)C)c31)CC(C)(C)CC2=O.Cc1ccccc1C1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.Cc1ccccc1C1C2=C(Cc3n[nH]c(C)c31)CC1(CCCCC1)CC2=O.Cc1ccccc1[C@@H]1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.Cc1ccccc1[C@H]1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.
What is the InChIKey of 3-tert-butyl-7,7-dimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;7,7-dimethyl-4-(2-methylphenyl)-3-phenyl-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;4-(2-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3-methyl-4-(2-methylphenyl)spiro[4,6,8,9-tetrahydro-2H-benzo[f]indazole-7,1'-cyclohexane]-5-one;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?
The InChIKey is FNFWTJDKVKDFNW-YYWBOAISSA-N. The full InChI is InChI=1S/C26H26N2O.C24H28N2O.C24H30N2O.C21H24N2O2.3C21H24N2O.C20H21FN2O.C20H22N2O/c1-16-9-7-8-12-19(16)23-22-18(14-26(2,3)15-21(22)29)13-20-24(23)25(28-27-20)17-10-5-4-6-11-17;1-15-8-4-5-9-18(15)23-21-16(2)25-26-19(21)12-17-13-24(10-6-3-7-11-24)14-20(27)22(17)23;1-14-9-7-8-10-16(14)20-19-15(12-24(5,6)13-18(19)27)11-17-21(20)22(26-25-17)23(2,3)4;1-12-18-16(23-22-12)9-14-10-21(2,3)11-17(24)19(14)20(18)13-6-5-7-15(8-13)25-4;3*1-12-7-5-6-8-15(12)20-18-13(2)22-23-16(18)9-14-10-21(3,4)11-17(24)19(14)20;1-11-17-15(23-22-11)8-12-9-20(2,3)10-16(24)18(12)19(17)13-6-4-5-7-14(13)21;1-12-17-15(22-21-12)9-14-10-20(2,3)11-16(23)18(14)19(17)13-7-5-4-6-8-13/h4-12,23H,13-15H2,1-3H3,(H,27,28);4-5,8-9,23H,3,6-7,10-14H2,1-2H3,(H,25,26);7-10,20H,11-13H2,1-6H3,(H,25,26);5-8,20H,9-11H2,1-4H3,(H,22,23);3*5-8,20H,9-11H2,1-4H3,(H,22,23);4-7,19H,8-10H2,1-3H3,(H,22,23);4-8,19H,9-11H2,1-3H3,(H,21,22)/t;;;;2*20-;;;/m....10.../s1.
What are the key properties of 3-tert-butyl-7,7-dimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;7,7-dimethyl-4-(2-methylphenyl)-3-phenyl-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;4-(2-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3-methyl-4-(2-methylphenyl)spiro[4,6,8,9-tetrahydro-2H-benzo[f]indazole-7,1'-cyclohexane]-5-one;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?
3-tert-butyl-7,7-dimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;7,7-dimethyl-4-(2-methylphenyl)-3-phenyl-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;4-(2-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3-methyl-4-(2-methylphenyl)spiro[4,6,8,9-tetrahydro-2H-benzo[f]indazole-7,1'-cyclohexane]-5-one;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one has a molecular weight of 3034.08 g/mol, XLogP of 42.10, 11 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7,7-dimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;7,7-dimethyl-4-(2-methylphenyl)-3-phenyl-4,6,8,9-tetrahydro-1H-benzo[f]indazol-5-one;4-(2-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3-methyl-4-(2-methylphenyl)spiro[4,6,8,9-tetrahydro-2H-benzo[f]indazole-7,1'-cyclohexane]-5-one;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one is sourced from PubChem (CID 158083559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).