(10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10a-methanimidoyl-5,10-dihydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-3-one

C25H20FN3O2 — CID 143497151

About (10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10a-methanimidoyl-5,10-dihydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-3-one

(10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10a-methanimidoyl-5,10-dihydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-3-one (PubChem CID 143497151) has the molecular formula C25H20FN3O2 and a molecular weight of 413.45 g/mol. Its IUPAC name is (10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10a-methanimidoyl-5,10-dihydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-3-one.

Molecular Properties

• Compound Name: (10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10a-methanimidoyl-5,10-dihydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-3-one
• PubChem CID: 143497151
• Molecular Formula: C25H20FN3O2
• Molecular Weight: 413.45 g/mol
• Exact Mass: 413.15
• IUPAC Name: (10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10a-methanimidoyl-5,10-dihydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-3-one
• SMILES: [H]/N=C/[C@]12COC(=O)N1Cc1ccccc1C2/C=C/c1ccc(-c2cccc(F)c2)cn1
• InChI: InChI=1S/C25H20FN3O2/c26-20-6-3-5-17(12-20)18-8-9-21(28-13-18)10-11-23-22-7-2-1-4-19(22)14-29-24(30)31-16-25(23,29)15-27/h1-13,15,23,27H,14,16H2/b11-10+,27-15+/t23?,25-/m1/s1
• InChIKey: JPVAHYHTLBRANK-TYQZLUJDSA-N
• XLogP: 5.04
• TPSA: 66.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.45
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10a-methanimidoyl-5,10-dihydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-3-one?

The IUPAC name of (10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10a-methanimidoyl-5,10-dihydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-3-one (CID 143497151) is (10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10a-methanimidoyl-5,10-dihydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-3-one.

What is the SMILES notation for (10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10a-methanimidoyl-5,10-dihydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-3-one?

The canonical SMILES for (10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10a-methanimidoyl-5,10-dihydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-3-one is [H]/N=C/[C@]12COC(=O)N1Cc1ccccc1C2/C=C/c1ccc(-c2cccc(F)c2)cn1.

What is the InChIKey of (10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10a-methanimidoyl-5,10-dihydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-3-one?

The InChIKey is JPVAHYHTLBRANK-TYQZLUJDSA-N. The full InChI is InChI=1S/C25H20FN3O2/c26-20-6-3-5-17(12-20)18-8-9-21(28-13-18)10-11-23-22-7-2-1-4-19(22)14-29-24(30)31-16-25(23,29)15-27/h1-13,15,23,27H,14,16H2/b11-10+,27-15+/t23?,25-/m1/s1.

What are the key properties of (10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10a-methanimidoyl-5,10-dihydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-3-one?

(10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10a-methanimidoyl-5,10-dihydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-3-one has a molecular weight of 413.45 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10a-methanimidoyl-5,10-dihydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-3-one is sourced from PubChem (CID 143497151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).