(6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(3-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one

C32H27FN4O — CID 153485658

About (6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(3-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one

(6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(3-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one (PubChem CID 153485658) has the molecular formula C32H27FN4O and a molecular weight of 502.59 g/mol. Its IUPAC name is (6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(3-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one.

Molecular Properties

• Compound Name: (6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(3-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
• PubChem CID: 153485658
• Molecular Formula: C32H27FN4O
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.22
• IUPAC Name: (6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(3-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
• SMILES: [C-]#[N+]C1C[C@@]2(C)c3nc(-c4ccncc4-c4ccccc4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C32H27FN4O/c1-19-25-14-13-23-28(22-11-7-8-12-26(22)33)36-31(37-30(23)32(25,2)17-27(34-3)29(19)38)21-15-16-35-18-24(21)20-9-5-4-6-10-20/h4-12,15-16,18-19,25,27H,13-14,17H2,1-2H3/t19-,25-,27?,32-/m1/s1
• InChIKey: SVQATTHJRRIDRV-LZGLFHQXSA-N
• XLogP: 6.73
• TPSA: 60.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(3-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?

The IUPAC name of (6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(3-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one (CID 153485658) is (6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(3-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one.

What is the SMILES notation for (6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(3-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?

The canonical SMILES for (6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(3-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one is [C-]#[N+]C1C[C@@]2(C)c3nc(-c4ccncc4-c4ccccc4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.

What is the InChIKey of (6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(3-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?

The InChIKey is SVQATTHJRRIDRV-LZGLFHQXSA-N. The full InChI is InChI=1S/C32H27FN4O/c1-19-25-14-13-23-28(22-11-7-8-12-26(22)33)36-31(37-30(23)32(25,2)17-27(34-3)29(19)38)21-15-16-35-18-24(21)20-9-5-4-6-10-20/h4-12,15-16,18-19,25,27H,13-14,17H2,1-2H3/t19-,25-,27?,32-/m1/s1.

What are the key properties of (6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(3-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?

(6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(3-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one has a molecular weight of 502.59 g/mol, XLogP of 6.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(3-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 153485658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).