(5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

C30H30FN3O — CID 156685444

About (5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

(5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (PubChem CID 156685444) has the molecular formula C30H30FN3O and a molecular weight of 467.59 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

• Compound Name: (5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
• PubChem CID: 156685444
• Molecular Formula: C30H30FN3O
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.24
• IUPAC Name: (5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(Cc4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C30H30FN3O/c1-18(2)20-10-12-21(13-11-20)29-33-28-26(34(29)17-22-8-6-7-9-24(22)31)15-14-23-19(3)27(35)25(32-5)16-30(23,28)4/h6-13,16,18-19,23H,14-15,17H2,1-4H3/t19-,23-,30-/m1/s1
• InChIKey: NZFAFAAEIDNNFX-DZJGSNNOSA-N
• XLogP: 6.70
• TPSA: 39.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?

The IUPAC name of (5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (CID 156685444) is (5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

What is the SMILES notation for (5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?

The canonical SMILES for (5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(Cc4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.

What is the InChIKey of (5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?

The InChIKey is NZFAFAAEIDNNFX-DZJGSNNOSA-N. The full InChI is InChI=1S/C30H30FN3O/c1-18(2)20-10-12-21(13-11-20)29-33-28-26(34(29)17-22-8-6-7-9-24(22)31)15-14-23-19(3)27(35)25(32-5)16-30(23,28)4/h6-13,16,18-19,23H,14-15,17H2,1-4H3/t19-,23-,30-/m1/s1.

What are the key properties of (5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?

(5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one has a molecular weight of 467.59 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 156685444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).