(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

C24H20FN5O2 — CID 153094530

About (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 153094530) has the molecular formula C24H20FN5O2 and a molecular weight of 429.46 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

Molecular Properties

• Compound Name: (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• PubChem CID: 153094530
• Molecular Formula: C24H20FN5O2
• Molecular Weight: 429.46 g/mol
• Exact Mass: 429.16
• IUPAC Name: (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4noc(C)n4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C24H20FN5O2/c1-12-16-10-9-15-19(14-7-5-6-8-17(14)25)28-22(23-27-13(2)32-30-23)29-21(15)24(16,3)11-18(26-4)20(12)31/h5-8,11-12,16H,9-10H2,1-3H3/t12-,16-,24-/m1/s1
• InChIKey: VPVMCNXGDMZHSA-FQVCVTIRSA-N
• XLogP: 4.48
• TPSA: 86.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.46
LogP ≤ 5	4.48
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 (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The IUPAC name of (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 153094530) is (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

What is the SMILES notation for (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The canonical SMILES for (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4noc(C)n4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.

What is the InChIKey of (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The InChIKey is VPVMCNXGDMZHSA-FQVCVTIRSA-N. The full InChI is InChI=1S/C24H20FN5O2/c1-12-16-10-9-15-19(14-7-5-6-8-17(14)25)28-22(23-27-13(2)32-30-23)29-21(15)24(16,3)11-18(26-4)20(12)31/h5-8,11-12,16H,9-10H2,1-3H3/t12-,16-,24-/m1/s1.

What are the key properties of (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one has a molecular weight of 429.46 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 153094530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).