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

C30H24FN5O — CID 156685386

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

(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (PubChem CID 156685386) has the molecular formula C30H24FN5O and a molecular weight of 489.55 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

• Compound Name: (5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
• PubChem CID: 156685386
• Molecular Formula: C30H24FN5O
• Molecular Weight: 489.55 g/mol
• Exact Mass: 489.20
• IUPAC Name: (5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc(-c5cncnc5)c4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C30H24FN5O/c1-18-24-10-11-26-28(30(24,2)14-25(32-3)27(18)37)35-29(36(26)23-9-5-8-22(31)13-23)20-7-4-6-19(12-20)21-15-33-17-34-16-21/h4-9,12-18,24H,10-11H2,1-2H3/t18-,24-,30-/m1/s1
• InChIKey: CZGUKRMDKZUMPY-DDTSJLOESA-N
• XLogP: 5.98
• TPSA: 65.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	5.98
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-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?

The IUPAC name of (5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (CID 156685386) is (5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

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

The canonical SMILES for (5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc(-c5cncnc5)c4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.

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

The InChIKey is CZGUKRMDKZUMPY-DDTSJLOESA-N. The full InChI is InChI=1S/C30H24FN5O/c1-18-24-10-11-26-28(30(24,2)14-25(32-3)27(18)37)35-29(36(26)23-9-5-8-22(31)13-23)20-7-4-6-19(12-20)21-15-33-17-34-16-21/h4-9,12-18,24H,10-11H2,1-2H3/t18-,24-,30-/m1/s1.

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

(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one has a molecular weight of 489.55 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 156685386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).