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

C28H24FN5O — CID 156685445

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

(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (PubChem CID 156685445) has the molecular formula C28H24FN5O and a molecular weight of 465.53 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(1-methylbenzimidazol-2-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-(1-methylbenzimidazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
• PubChem CID: 156685445
• Molecular Formula: C28H24FN5O
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.20
• IUPAC Name: (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccccc4n3C)CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C28H24FN5O/c1-16-19-14-13-18-24(17-9-5-6-10-20(17)29)32-34(26(18)28(19,2)15-22(30-3)25(16)35)27-31-21-11-7-8-12-23(21)33(27)4/h5-12,15-16,19H,13-14H2,1-2,4H3/t16-,19-,28-/m1/s1
• InChIKey: WFYBYQUPRWXQPS-HNDADQJNSA-N
• XLogP: 5.41
• TPSA: 57.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(1-methylbenzimidazol-2-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-(1-methylbenzimidazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (CID 156685445) is (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(1-methylbenzimidazol-2-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-(1-methylbenzimidazol-2-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-(1-methylbenzimidazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccccc4n3C)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-(1-methylbenzimidazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

The InChIKey is WFYBYQUPRWXQPS-HNDADQJNSA-N. The full InChI is InChI=1S/C28H24FN5O/c1-16-19-14-13-18-24(17-9-5-6-10-20(17)29)32-34(26(18)28(19,2)15-22(30-3)25(16)35)27-31-21-11-7-8-12-23(21)33(27)4/h5-12,15-16,19H,13-14H2,1-2,4H3/t16-,19-,28-/m1/s1.

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

(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one has a molecular weight of 465.53 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(1-methylbenzimidazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 156685445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).