(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

C29H25FN6O — CID 156685396

About (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (PubChem CID 156685396) has the molecular formula C29H25FN6O and a molecular weight of 492.56 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

Molecular Properties

• Compound Name: (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
• PubChem CID: 156685396
• Molecular Formula: C29H25FN6O
• Molecular Weight: 492.56 g/mol
• Exact Mass: 492.21
• IUPAC Name: (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nnc(-c4ccccc4)n3C)CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C29H25FN6O/c1-17-21-15-14-20-24(19-12-8-9-13-22(19)30)34-36(26(20)29(21,2)16-23(31-3)25(17)37)28-33-32-27(35(28)4)18-10-6-5-7-11-18/h5-13,16-17,21H,14-15H2,1-2,4H3/t17-,21-,29-/m1/s1
• InChIKey: VGQNFZMDQWKZOS-OQRJMNFJSA-N
• XLogP: 5.32
• TPSA: 69.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.56
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
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,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

The IUPAC name of (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (CID 156685396) is (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

What is the SMILES notation for (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

The canonical SMILES for (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nnc(-c4ccccc4)n3C)CC[C@@H]2[C@@H](C)C1=O.

What is the InChIKey of (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

The InChIKey is VGQNFZMDQWKZOS-OQRJMNFJSA-N. The full InChI is InChI=1S/C29H25FN6O/c1-17-21-15-14-20-24(19-12-8-9-13-22(19)30)34-36(26(20)29(21,2)16-23(31-3)25(17)37)28-33-32-27(35(28)4)18-10-6-5-7-11-18/h5-13,16-17,21H,14-15H2,1-2,4H3/t17-,21-,29-/m1/s1.

What are the key properties of (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one has a molecular weight of 492.56 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 156685396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).