(E)-3-(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide

C25H27N3O4 — CID 23657957

About (E)-3-(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide

(E)-3-(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide (PubChem CID 23657957) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is (E)-3-(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide
• PubChem CID: 23657957
• Molecular Formula: C25H27N3O4
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.20
• IUPAC Name: (E)-3-(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide
• SMILES: CCc1c([C@@H](C)N(C)C(=O)/C=C/c2cnc3c(c2)OC(C)(C)C(=O)N3)oc2ccccc12
• InChI: InChI=1S/C25H27N3O4/c1-6-17-18-9-7-8-10-19(18)31-22(17)15(2)28(5)21(29)12-11-16-13-20-23(26-14-16)27-24(30)25(3,4)32-20/h7-15H,6H2,1-5H3,(H,26,27,30)/b12-11+/t15-/m1/s1
• InChIKey: ONKQGXQUAJXPHR-AYJWMTRPSA-N
• XLogP: 4.73
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide?

The IUPAC name of (E)-3-(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide (CID 23657957) is (E)-3-(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide.

What is the SMILES notation for (E)-3-(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide?

The canonical SMILES for (E)-3-(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide is CCc1c([C@@H](C)N(C)C(=O)/C=C/c2cnc3c(c2)OC(C)(C)C(=O)N3)oc2ccccc12.

What is the InChIKey of (E)-3-(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide?

The InChIKey is ONKQGXQUAJXPHR-AYJWMTRPSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-6-17-18-9-7-8-10-19(18)31-22(17)15(2)28(5)21(29)12-11-16-13-20-23(26-14-16)27-24(30)25(3,4)32-20/h7-15H,6H2,1-5H3,(H,26,27,30)/b12-11+/t15-/m1/s1.

What are the key properties of (E)-3-(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide?

(E)-3-(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide has a molecular weight of 433.51 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)-N-[(1R)-1-(3-ethyl-1-benzofuran-2-yl)ethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 23657957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).