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

C30H28FN5O2 — CID 163736829

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

(5aR,6R,9aR)-3-(2-fluorophenyl)-6,8,9a-trimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile (PubChem CID 163736829) has the molecular formula C30H28FN5O2 and a molecular weight of 509.59 g/mol. Its IUPAC name is (5aR,6R,9aR)-3-(2-fluorophenyl)-6,8,9a-trimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile.

Molecular Properties

• Compound Name: (5aR,6R,9aR)-3-(2-fluorophenyl)-6,8,9a-trimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
• PubChem CID: 163736829
• Molecular Formula: C30H28FN5O2
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.22
• IUPAC Name: (5aR,6R,9aR)-3-(2-fluorophenyl)-6,8,9a-trimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
• SMILES: Cc1nc(-c2ccc(-n3nc(-c4ccccc4F)c4c3[C@]3(C)CC(C)(C#N)C(=O)[C@H](C)[C@H]3CC4)cc2)no1
• InChI: InChI=1S/C30H28FN5O2/c1-17-23-14-13-22-25(21-7-5-6-8-24(21)31)34-36(26(22)30(23,4)15-29(3,16-32)27(17)37)20-11-9-19(10-12-20)28-33-18(2)38-35-28/h5-12,17,23H,13-15H2,1-4H3/t17-,23-,29?,30-/m1/s1
• InChIKey: LEJBJKHERFKRGL-RWSLAPQLSA-N
• XLogP: 6.00
• TPSA: 97.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5aR,6R,9aR)-3-(2-fluorophenyl)-6,8,9a-trimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile (CID 163736829) is (5aR,6R,9aR)-3-(2-fluorophenyl)-6,8,9a-trimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile.

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

The canonical SMILES for (5aR,6R,9aR)-3-(2-fluorophenyl)-6,8,9a-trimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile is Cc1nc(-c2ccc(-n3nc(-c4ccccc4F)c4c3[C@]3(C)CC(C)(C#N)C(=O)[C@H](C)[C@H]3CC4)cc2)no1.

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

The InChIKey is LEJBJKHERFKRGL-RWSLAPQLSA-N. The full InChI is InChI=1S/C30H28FN5O2/c1-17-23-14-13-22-25(21-7-5-6-8-24(21)31)34-36(26(22)30(23,4)15-29(3,16-32)27(17)37)20-11-9-19(10-12-20)28-33-18(2)38-35-28/h5-12,17,23H,13-15H2,1-4H3/t17-,23-,29?,30-/m1/s1.

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

(5aR,6R,9aR)-3-(2-fluorophenyl)-6,8,9a-trimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile has a molecular weight of 509.59 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,6R,9aR)-3-(2-fluorophenyl)-6,8,9a-trimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 163736829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).