(6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

C21H19FN4O2 — CID 153485607

About (6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

(6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 153485607) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is (6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

Molecular Properties

• Compound Name: (6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• PubChem CID: 153485607
• Molecular Formula: C21H19FN4O2
• Molecular Weight: 378.41 g/mol
• Exact Mass: 378.15
• IUPAC Name: (6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(F)c4)nc(OC)c3CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C21H19FN4O2/c1-11-14-6-5-13-18(21(14,2)10-15(23-3)17(11)27)25-19(26-20(13)28-4)12-7-8-24-16(22)9-12/h7-11,14H,5-6H2,1-2,4H3/t11-,14-,21-/m1/s1
• InChIKey: QFDTVFQQVWSPIZ-HQHPYACNSA-N
• XLogP: 3.53
• TPSA: 69.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.41
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The IUPAC name of (6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 153485607) is (6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

What is the SMILES notation for (6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The canonical SMILES for (6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(F)c4)nc(OC)c3CC[C@@H]2[C@@H](C)C1=O.

What is the InChIKey of (6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The InChIKey is QFDTVFQQVWSPIZ-HQHPYACNSA-N. The full InChI is InChI=1S/C21H19FN4O2/c1-11-14-6-5-13-18(21(14,2)10-15(23-3)17(11)27)25-19(26-20(13)28-4)12-7-8-24-16(22)9-12/h7-11,14H,5-6H2,1-2,4H3/t11-,14-,21-/m1/s1.

What are the key properties of (6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

(6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one has a molecular weight of 378.41 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 153485607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).