4-(2,5-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2,6-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-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;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one

C126H137F5N12O7 — CID 157137058

IUPAC4-(2,5-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2,6-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-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;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-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(c1c(F)cccc1F)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(c1cc(F)ccc1F)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(c1ccccc1F)C1=C(C2)CC(C)(C)CC1=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
InChIInChI=1S/C24H28N2O.C21H24N2O2.C21H24N2O.2C20H20F2N2O.C20H21FN2O/c1-15-8-4-5-9-18(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;1-12-18-16(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;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;1-10-17-15(24-23-10)6-11-8-20(2,3)9-16(25)18(11)19(17)13-7-12(21)4-5-14(13)22;1-10-16-14(24-23-10)7-11-8-20(2,3)9-15(25)17(11)19(16)18-12(21)5-4-6-13(18)22;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/h4-5,8-9,23H,3,6-7,10-14H2,1-2H3,(H,25,26);5-8,20H,9-11H2,1-4H3,(H,22,23);5-8,20H,9-11H2,1-4H3,(H,22,23);4-5,7,19H,6,8-9H2,1-3H3,(H,23,24);4-6,19H,7-9H2,1-3H3,(H,23,24);4-7,19H,8-10H2,1-3H3,(H,22,23)/t;;20-;;;/m..1.../s1
InChIKeyAJSZTCNZTMLHLF-HRKAIKAZSA-N
MW2026.55 g/mol
LogP26.80
Rot. Bonds7

About 4-(2,5-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2,6-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-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;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one

4-(2,5-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2,6-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-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;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one (PubChem CID 157137058) has the molecular formula C126H137F5N12O7 and a molecular weight of 2026.55 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2,6-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-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;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2,6-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-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;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
PubChem CID157137058
Molecular FormulaC126H137F5N12O7
Molecular Weight2026.55 g/mol
Exact Mass2025.07
IUPAC Name4-(2,5-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2,6-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-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;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-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(c1c(F)cccc1F)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(c1cc(F)ccc1F)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(c1ccccc1F)C1=C(C2)CC(C)(C)CC1=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
InChIInChI=1S/C24H28N2O.C21H24N2O2.C21H24N2O.2C20H20F2N2O.C20H21FN2O/c1-15-8-4-5-9-18(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;1-12-18-16(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;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;1-10-17-15(24-23-10)6-11-8-20(2,3)9-16(25)18(11)19(17)13-7-12(21)4-5-14(13)22;1-10-16-14(24-23-10)7-11-8-20(2,3)9-15(25)17(11)19(16)18-12(21)5-4-6-13(18)22;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/h4-5,8-9,23H,3,6-7,10-14H2,1-2H3,(H,25,26);5-8,20H,9-11H2,1-4H3,(H,22,23);5-8,20H,9-11H2,1-4H3,(H,22,23);4-5,7,19H,6,8-9H2,1-3H3,(H,23,24);4-6,19H,7-9H2,1-3H3,(H,23,24);4-7,19H,8-10H2,1-3H3,(H,22,23)/t;;20-;;;/m..1.../s1
InChIKeyAJSZTCNZTMLHLF-HRKAIKAZSA-N
XLogP26.80
TPSA283.73 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002026.55
LogP ≤ 526.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 4-(2,5-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2,6-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-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;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2,6-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-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;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?
The IUPAC name of 4-(2,5-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2,6-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-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;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one (CID 157137058) is 4-(2,5-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2,6-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-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;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one.
What is the SMILES notation for 4-(2,5-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2,6-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-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;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?
The canonical SMILES for 4-(2,5-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2,6-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-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;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-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(c1c(F)cccc1F)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(c1cc(F)ccc1F)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(c1ccccc1F)C1=C(C2)CC(C)(C)CC1=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.
What is the InChIKey of 4-(2,5-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2,6-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-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;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?
The InChIKey is AJSZTCNZTMLHLF-HRKAIKAZSA-N. The full InChI is InChI=1S/C24H28N2O.C21H24N2O2.C21H24N2O.2C20H20F2N2O.C20H21FN2O/c1-15-8-4-5-9-18(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;1-12-18-16(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;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;1-10-17-15(24-23-10)6-11-8-20(2,3)9-16(25)18(11)19(17)13-7-12(21)4-5-14(13)22;1-10-16-14(24-23-10)7-11-8-20(2,3)9-15(25)17(11)19(16)18-12(21)5-4-6-13(18)22;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/h4-5,8-9,23H,3,6-7,10-14H2,1-2H3,(H,25,26);5-8,20H,9-11H2,1-4H3,(H,22,23);5-8,20H,9-11H2,1-4H3,(H,22,23);4-5,7,19H,6,8-9H2,1-3H3,(H,23,24);4-6,19H,7-9H2,1-3H3,(H,23,24);4-7,19H,8-10H2,1-3H3,(H,22,23)/t;;20-;;;/m..1.../s1.
What are the key properties of 4-(2,5-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2,6-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-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;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?
4-(2,5-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2,6-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-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;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one has a molecular weight of 2026.55 g/mol, XLogP of 26.80, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2,6-difluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-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;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one is sourced from PubChem (CID 157137058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).