(2E)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

C23H21F3N2O4 — CID 44621647

About (2E)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

(2E)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (PubChem CID 44621647) has the molecular formula C23H21F3N2O4 and a molecular weight of 446.43 g/mol. Its IUPAC name is (2E)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

Molecular Properties

• Compound Name: (2E)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
• PubChem CID: 44621647
• Molecular Formula: C23H21F3N2O4
• Molecular Weight: 446.43 g/mol
• Exact Mass: 446.15
• IUPAC Name: (2E)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
• SMILES: CC1(C)Oc2ccc(NC(=O)/C=C3\CCCOc4cc(C(F)(F)F)ccc43)cc2NC1=O
• InChI: InChI=1S/C23H21F3N2O4/c1-22(2)21(30)28-17-12-15(6-8-18(17)32-22)27-20(29)10-13-4-3-9-31-19-11-14(23(24,25)26)5-7-16(13)19/h5-8,10-12H,3-4,9H2,1-2H3,(H,27,29)(H,28,30)/b13-10+
• InChIKey: OUWCURQJFXHUNW-JLHYYAGUSA-N
• XLogP: 5.01
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.43
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

The IUPAC name of (2E)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 44621647) is (2E)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

What is the SMILES notation for (2E)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

The canonical SMILES for (2E)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is CC1(C)Oc2ccc(NC(=O)/C=C3\CCCOc4cc(C(F)(F)F)ccc43)cc2NC1=O.

What is the InChIKey of (2E)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

The InChIKey is OUWCURQJFXHUNW-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H21F3N2O4/c1-22(2)21(30)28-17-12-15(6-8-18(17)32-22)27-20(29)10-13-4-3-9-31-19-11-14(23(24,25)26)5-7-16(13)19/h5-8,10-12H,3-4,9H2,1-2H3,(H,27,29)(H,28,30)/b13-10+.

What are the key properties of (2E)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

(2E)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide has a molecular weight of 446.43 g/mol, XLogP of 5.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is sourced from PubChem (CID 44621647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).