3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one

C140H153F4N13O6 — CID 159406043

IUPAC3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
SMILESCC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3C2(C)c2cccc(C#N)c2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3C2(C)c2cccc(C(F)(F)F)c2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3C2(C)c2ccccc2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3C2(C)c2ccccc2F)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3[C@@]2(C)c2ccccc2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3[C@]2(C)c2ccccc2)C1
InChIInChI=1S/C24H25F3N2O.C24H25N3O.C23H25FN2O.3C23H26N2O/c1-22(2)11-14-9-17-20(21(29-28-17)13-7-8-13)23(3,19(14)18(30)12-22)15-5-4-6-16(10-15)24(25,26)27;1-23(2)11-16-10-18-21(22(27-26-18)15-7-8-15)24(3,20(16)19(28)12-23)17-6-4-5-14(9-17)13-25;1-22(2)11-14-10-17-20(21(26-25-17)13-8-9-13)23(3,19(14)18(27)12-22)15-6-4-5-7-16(15)24;3*1-22(2)12-15-11-17-20(21(25-24-17)14-9-10-14)23(3,19(15)18(26)13-22)16-7-5-4-6-8-16/h4-6,10,13H,7-9,11-12H2,1-3H3,(H,28,29);4-6,9,15H,7-8,10-12H2,1-3H3,(H,26,27);4-7,13H,8-12H2,1-3H3,(H,25,26);3*4-8,14H,9-13H2,1-3H3,(H,24,25)/t;;;2*23-;/m...10./s1
InChIKeyLNYQYNAIHPRKQJ-LKOUFSMASA-N
MW2189.84 g/mol
LogP30.04
Rot. Bonds12

About 3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one

3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one (PubChem CID 159406043) has the molecular formula C140H153F4N13O6 and a molecular weight of 2189.84 g/mol. Its IUPAC name is 3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one.

Molecular Properties

Compound Name3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
PubChem CID159406043
Molecular FormulaC140H153F4N13O6
Molecular Weight2189.84 g/mol
Exact Mass2188.20
IUPAC Name3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
SMILESCC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3C2(C)c2cccc(C#N)c2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3C2(C)c2cccc(C(F)(F)F)c2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3C2(C)c2ccccc2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3C2(C)c2ccccc2F)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3[C@@]2(C)c2ccccc2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3[C@]2(C)c2ccccc2)C1
InChIInChI=1S/C24H25F3N2O.C24H25N3O.C23H25FN2O.3C23H26N2O/c1-22(2)11-14-9-17-20(21(29-28-17)13-7-8-13)23(3,19(14)18(30)12-22)15-5-4-6-16(10-15)24(25,26)27;1-23(2)11-16-10-18-21(22(27-26-18)15-7-8-15)24(3,20(16)19(28)12-23)17-6-4-5-14(9-17)13-25;1-22(2)11-14-10-17-20(21(26-25-17)13-8-9-13)23(3,19(14)18(27)12-22)15-6-4-5-7-16(15)24;3*1-22(2)12-15-11-17-20(21(25-24-17)14-9-10-14)23(3,19(15)18(26)13-22)16-7-5-4-6-8-16/h4-6,10,13H,7-9,11-12H2,1-3H3,(H,28,29);4-6,9,15H,7-8,10-12H2,1-3H3,(H,26,27);4-7,13H,8-12H2,1-3H3,(H,25,26);3*4-8,14H,9-13H2,1-3H3,(H,24,25)/t;;;2*23-;/m...10./s1
InChIKeyLNYQYNAIHPRKQJ-LKOUFSMASA-N
XLogP30.04
TPSA298.29 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002189.84
LogP ≤ 530.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?
The IUPAC name of 3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one (CID 159406043) is 3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one.
What is the SMILES notation for 3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?
The canonical SMILES for 3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one is CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3C2(C)c2cccc(C#N)c2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3C2(C)c2cccc(C(F)(F)F)c2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3C2(C)c2ccccc2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3C2(C)c2ccccc2F)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3[C@@]2(C)c2ccccc2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3[C@]2(C)c2ccccc2)C1.
What is the InChIKey of 3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?
The InChIKey is LNYQYNAIHPRKQJ-LKOUFSMASA-N. The full InChI is InChI=1S/C24H25F3N2O.C24H25N3O.C23H25FN2O.3C23H26N2O/c1-22(2)11-14-9-17-20(21(29-28-17)13-7-8-13)23(3,19(14)18(30)12-22)15-5-4-6-16(10-15)24(25,26)27;1-23(2)11-16-10-18-21(22(27-26-18)15-7-8-15)24(3,20(16)19(28)12-23)17-6-4-5-14(9-17)13-25;1-22(2)11-14-10-17-20(21(26-25-17)13-8-9-13)23(3,19(14)18(27)12-22)15-6-4-5-7-16(15)24;3*1-22(2)12-15-11-17-20(21(25-24-17)14-9-10-14)23(3,19(15)18(26)13-22)16-7-5-4-6-8-16/h4-6,10,13H,7-9,11-12H2,1-3H3,(H,28,29);4-6,9,15H,7-8,10-12H2,1-3H3,(H,26,27);4-7,13H,8-12H2,1-3H3,(H,25,26);3*4-8,14H,9-13H2,1-3H3,(H,24,25)/t;;;2*23-;/m...10./s1.
What are the key properties of 3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?
3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one has a molecular weight of 2189.84 g/mol, XLogP of 30.04, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one is sourced from PubChem (CID 159406043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).