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

C29H26FN5O2 — CID 160998146

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

(5aR,6R,9aR)-3-(4-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol (PubChem CID 160998146) has the molecular formula C29H26FN5O2 and a molecular weight of 495.56 g/mol. Its IUPAC name is (5aR,6R,9aR)-3-(4-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol.

Molecular Properties

• Compound Name: (5aR,6R,9aR)-3-(4-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol
• PubChem CID: 160998146
• Molecular Formula: C29H26FN5O2
• Molecular Weight: 495.56 g/mol
• Exact Mass: 495.21
• IUPAC Name: (5aR,6R,9aR)-3-(4-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol
• SMILES: [C-]#[N+]C1=C(O)[C@H](C)[C@H]2CCc3c(-c4ccc(F)cc4)nn(-c4ccc(-c5noc(C)n5)cc4)c3[C@]2(C)C1
• InChI: InChI=1S/C29H26FN5O2/c1-16-23-14-13-22-25(18-5-9-20(30)10-6-18)33-35(27(22)29(23,3)15-24(31-4)26(16)36)21-11-7-19(8-12-21)28-32-17(2)37-34-28/h5-12,16,23,36H,13-15H2,1-3H3/t16-,23-,29-/m1/s1
• InChIKey: OUGZWNUHTUEXMY-IBQPZGRTSA-N
• XLogP: 6.59
• TPSA: 81.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.56
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5aR,6R,9aR)-3-(4-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol (CID 160998146) is (5aR,6R,9aR)-3-(4-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol.

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

The canonical SMILES for (5aR,6R,9aR)-3-(4-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol is [C-]#[N+]C1=C(O)[C@H](C)[C@H]2CCc3c(-c4ccc(F)cc4)nn(-c4ccc(-c5noc(C)n5)cc4)c3[C@]2(C)C1.

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

The InChIKey is OUGZWNUHTUEXMY-IBQPZGRTSA-N. The full InChI is InChI=1S/C29H26FN5O2/c1-16-23-14-13-22-25(18-5-9-20(30)10-6-18)33-35(27(22)29(23,3)15-24(31-4)26(16)36)21-11-7-19(8-12-21)28-32-17(2)37-34-28/h5-12,16,23,36H,13-15H2,1-3H3/t16-,23-,29-/m1/s1.

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

(5aR,6R,9aR)-3-(4-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol has a molecular weight of 495.56 g/mol, XLogP of 6.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,6R,9aR)-3-(4-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol is sourced from PubChem (CID 160998146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).