4-(2-fluorophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;bis(3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one);(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one

C124H137F4N13O6 — CID 158682664

About 4-(2-fluorophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;bis(3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one);(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one

4-(2-fluorophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;bis(3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one);(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one (PubChem CID 158682664) has the molecular formula C124H137F4N13O6 and a molecular weight of 1981.54 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;bis(3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one);(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one.

Molecular Properties

• Compound Name: 4-(2-fluorophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;bis(3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one);(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
• PubChem CID: 158682664
• Molecular Formula: C124H137F4N13O6
• Molecular Weight: 1981.54 g/mol
• Exact Mass: 1980.08
• IUPAC Name: 4-(2-fluorophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;bis(3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one);(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
• SMILES: Cc1[nH]nc2c1C(C)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(C)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(C)(c1ccccc1F)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(c1cnccc1C(F)(F)F)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1[C@](C)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O
• InChI: InChI=1S/C21H23FN2O.3C21H24N2O.C20H20F3N3O.C20H22N2O/c1-12-18-16(24-23-12)9-13-10-20(2,3)11-17(25)19(13)21(18,4)14-7-5-6-8-15(14)22;3*1-13-18-16(23-22-13)10-14-11-20(2,3)12-17(24)19(14)21(18,4)15-8-6-5-7-9-15;1-10-16-14(26-25-10)6-11-7-19(2,3)8-15(27)17(11)18(16)12-9-24-5-4-13(12)20(21,22)23;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/h5-8H,9-11H2,1-4H3,(H,23,24);3*5-9H,10-12H2,1-4H3,(H,22,23);4-5,9,18H,6-8H2,1-3H3,(H,25,26);4-8,19H,9-11H2,1-3H3,(H,21,22)/t;21-;;;;/m.0..../s1
• InChIKey: IFIHNZYLLCWUEK-NHNDDTNNSA-N
• XLogP: 25.80
• TPSA: 287.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1981.54
LogP ≤ 5	25.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;bis(3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one);(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?

The IUPAC name of 4-(2-fluorophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;bis(3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one);(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one (CID 158682664) is 4-(2-fluorophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;bis(3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one);(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one.

What is the SMILES notation for 4-(2-fluorophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;bis(3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one);(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?

The canonical SMILES for 4-(2-fluorophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;bis(3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one);(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one is Cc1[nH]nc2c1C(C)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(C)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(C)(c1ccccc1F)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(c1cnccc1C(F)(F)F)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1[C@](C)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.

What is the InChIKey of 4-(2-fluorophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;bis(3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one);(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?

The InChIKey is IFIHNZYLLCWUEK-NHNDDTNNSA-N. The full InChI is InChI=1S/C21H23FN2O.3C21H24N2O.C20H20F3N3O.C20H22N2O/c1-12-18-16(24-23-12)9-13-10-20(2,3)11-17(25)19(13)21(18,4)14-7-5-6-8-15(14)22;3*1-13-18-16(23-22-13)10-14-11-20(2,3)12-17(24)19(14)21(18,4)15-8-6-5-7-9-15;1-10-16-14(26-25-10)6-11-7-19(2,3)8-15(27)17(11)18(16)12-9-24-5-4-13(12)20(21,22)23;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/h5-8H,9-11H2,1-4H3,(H,23,24);3*5-9H,10-12H2,1-4H3,(H,22,23);4-5,9,18H,6-8H2,1-3H3,(H,25,26);4-8,19H,9-11H2,1-3H3,(H,21,22)/t;21-;;;;/m.0..../s1.

What are the key properties of 4-(2-fluorophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;bis(3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one);(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?

4-(2-fluorophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;bis(3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one);(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one has a molecular weight of 1981.54 g/mol, XLogP of 25.80, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-fluorophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;bis(3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one);(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one is sourced from PubChem (CID 158682664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).