[2,2-dimethyl-7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-3-yl] 2,2,2-trifluoroacetate

C25H24F3N3O5 — CID 68911551

About [2,2-dimethyl-7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-3-yl] 2,2,2-trifluoroacetate

[2,2-dimethyl-7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 68911551) has the molecular formula C25H24F3N3O5 and a molecular weight of 503.48 g/mol. Its IUPAC name is [2,2-dimethyl-7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2,2-dimethyl-7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-3-yl] 2,2,2-trifluoroacetate
• PubChem CID: 68911551
• Molecular Formula: C25H24F3N3O5
• Molecular Weight: 503.48 g/mol
• Exact Mass: 503.17
• IUPAC Name: [2,2-dimethyl-7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-3-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)OC(C)(C)C(OC(=O)C(F)(F)F)N3)oc2ccccc12
• InChI: InChI=1S/C25H24F3N3O5/c1-14-16-7-5-6-8-17(16)34-19(14)13-31(4)20(32)10-9-15-11-18-21(29-12-15)30-22(24(2,3)36-18)35-23(33)25(26,27)28/h5-12,22H,13H2,1-4H3,(H,29,30)/b10-9+
• InChIKey: YBYNPSVMTAAVBX-MDZDMXLPSA-N
• XLogP: 4.82
• TPSA: 93.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.48
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-3-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [2,2-dimethyl-7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-3-yl] 2,2,2-trifluoroacetate (CID 68911551) is [2,2-dimethyl-7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-3-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2,2-dimethyl-7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-3-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2,2-dimethyl-7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-3-yl] 2,2,2-trifluoroacetate is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)OC(C)(C)C(OC(=O)C(F)(F)F)N3)oc2ccccc12.

What is the InChIKey of [2,2-dimethyl-7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-3-yl] 2,2,2-trifluoroacetate?

The InChIKey is YBYNPSVMTAAVBX-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H24F3N3O5/c1-14-16-7-5-6-8-17(16)34-19(14)13-31(4)20(32)10-9-15-11-18-21(29-12-15)30-22(24(2,3)36-18)35-23(33)25(26,27)28/h5-12,22H,13H2,1-4H3,(H,29,30)/b10-9+.

What are the key properties of [2,2-dimethyl-7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-3-yl] 2,2,2-trifluoroacetate?

[2,2-dimethyl-7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 503.48 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-dimethyl-7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68911551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).