(5aR,6R,9aR)-3-(4-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile

C29H26FN5O2 — CID 166752641

About (5aR,6R,9aR)-3-(4-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile

(5aR,6R,9aR)-3-(4-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile (PubChem CID 166752641) has the molecular formula C29H26FN5O2 and a molecular weight of 495.56 g/mol. Its IUPAC name is (5aR,6R,9aR)-3-(4-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile.

Molecular Properties

• Compound Name: (5aR,6R,9aR)-3-(4-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
• PubChem CID: 166752641
• Molecular Formula: C29H26FN5O2
• Molecular Weight: 495.56 g/mol
• Exact Mass: 495.21
• IUPAC Name: (5aR,6R,9aR)-3-(4-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
• SMILES: Cc1nc(-c2ccc(-n3nc(-c4ccc(F)cc4)c4c3[C@]3(C)CC(C#N)=C(O)[C@H](C)[C@H]3CC4)cc2)no1
• InChI: InChI=1S/C29H26FN5O2/c1-16-24-13-12-23-25(18-4-8-21(30)9-5-18)33-35(27(23)29(24,3)14-20(15-31)26(16)36)22-10-6-19(7-11-22)28-32-17(2)37-34-28/h4-11,16,24,36H,12-14H2,1-3H3/t16-,24-,29-/m1/s1
• InChIKey: IQUMFAHKOMFGKS-RNBGWYHASA-N
• XLogP: 6.23
• TPSA: 100.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.56
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aR)-3-(4-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile?

The IUPAC name of (5aR,6R,9aR)-3-(4-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile (CID 166752641) is (5aR,6R,9aR)-3-(4-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile.

What is the SMILES notation for (5aR,6R,9aR)-3-(4-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile?

The canonical SMILES for (5aR,6R,9aR)-3-(4-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile is Cc1nc(-c2ccc(-n3nc(-c4ccc(F)cc4)c4c3[C@]3(C)CC(C#N)=C(O)[C@H](C)[C@H]3CC4)cc2)no1.

What is the InChIKey of (5aR,6R,9aR)-3-(4-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile?

The InChIKey is IQUMFAHKOMFGKS-RNBGWYHASA-N. The full InChI is InChI=1S/C29H26FN5O2/c1-16-24-13-12-23-25(18-4-8-21(30)9-5-18)33-35(27(23)29(24,3)14-20(15-31)26(16)36)22-10-6-19(7-11-22)28-32-17(2)37-34-28/h4-11,16,24,36H,12-14H2,1-3H3/t16-,24-,29-/m1/s1.

What are the key properties of (5aR,6R,9aR)-3-(4-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile?

(5aR,6R,9aR)-3-(4-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile has a molecular weight of 495.56 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,6R,9aR)-3-(4-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 166752641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).