6-methyl-4H-1,4-benzoxazin-3-one;N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]formamide

C26H25F4N3O5 — CID 144795643

About 6-methyl-4H-1,4-benzoxazin-3-one;N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]formamide

6-methyl-4H-1,4-benzoxazin-3-one;N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]formamide (PubChem CID 144795643) has the molecular formula C26H25F4N3O5 and a molecular weight of 535.49 g/mol. Its IUPAC name is 6-methyl-4H-1,4-benzoxazin-3-one;N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]formamide.

Molecular Properties

• Compound Name: 6-methyl-4H-1,4-benzoxazin-3-one;N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]formamide
• PubChem CID: 144795643
• Molecular Formula: C26H25F4N3O5
• Molecular Weight: 535.49 g/mol
• Exact Mass: 535.17
• IUPAC Name: 6-methyl-4H-1,4-benzoxazin-3-one;N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]formamide
• SMILES: COc1ccc(C(O)(CNC=O)C(F)(F)F)nc1-c1ccc(F)c(C)c1.Cc1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C17H16F4N2O3.C9H9NO2/c1-10-7-11(3-4-12(10)18)15-13(26-2)5-6-14(23-15)16(25,8-22-9-24)17(19,20)21;1-6-2-3-8-7(4-6)10-9(11)5-12-8/h3-7,9,25H,8H2,1-2H3,(H,22,24);2-4H,5H2,1H3,(H,10,11)
• InChIKey: GINCAJCZOLZBHP-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 109.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.49
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4H-1,4-benzoxazin-3-one;N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]formamide?

The IUPAC name of 6-methyl-4H-1,4-benzoxazin-3-one;N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]formamide (CID 144795643) is 6-methyl-4H-1,4-benzoxazin-3-one;N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]formamide.

What is the SMILES notation for 6-methyl-4H-1,4-benzoxazin-3-one;N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]formamide?

The canonical SMILES for 6-methyl-4H-1,4-benzoxazin-3-one;N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]formamide is COc1ccc(C(O)(CNC=O)C(F)(F)F)nc1-c1ccc(F)c(C)c1.Cc1ccc2c(c1)NC(=O)CO2.

What is the InChIKey of 6-methyl-4H-1,4-benzoxazin-3-one;N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]formamide?

The InChIKey is GINCAJCZOLZBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N2O3.C9H9NO2/c1-10-7-11(3-4-12(10)18)15-13(26-2)5-6-14(23-15)16(25,8-22-9-24)17(19,20)21;1-6-2-3-8-7(4-6)10-9(11)5-12-8/h3-7,9,25H,8H2,1-2H3,(H,22,24);2-4H,5H2,1H3,(H,10,11).

What are the key properties of 6-methyl-4H-1,4-benzoxazin-3-one;N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]formamide?

6-methyl-4H-1,4-benzoxazin-3-one;N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]formamide has a molecular weight of 535.49 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-4H-1,4-benzoxazin-3-one;N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]formamide is sourced from PubChem (CID 144795643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).