N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide

C24H23F3N2O3 — CID 68704212

About N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide

N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide (PubChem CID 68704212) has the molecular formula C24H23F3N2O3 and a molecular weight of 444.45 g/mol. Its IUPAC name is N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide.

Molecular Properties

• Compound Name: N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide
• PubChem CID: 68704212
• Molecular Formula: C24H23F3N2O3
• Molecular Weight: 444.45 g/mol
• Exact Mass: 444.17
• IUPAC Name: N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide
• SMILES: CN1CCOc2c(NC(=O)C=C3CC4(CCC4)Oc4cc(C(F)(F)F)ccc43)cccc21
• InChI: InChI=1S/C24H23F3N2O3/c1-29-10-11-31-22-18(4-2-5-19(22)29)28-21(30)12-15-14-23(8-3-9-23)32-20-13-16(24(25,26)27)6-7-17(15)20/h2,4-7,12-13H,3,8-11,14H2,1H3,(H,28,30)
• InChIKey: IVBNDXHFJOLZDB-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.45
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
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 N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide?

The IUPAC name of N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide (CID 68704212) is N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide.

What is the SMILES notation for N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide?

The canonical SMILES for N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide is CN1CCOc2c(NC(=O)C=C3CC4(CCC4)Oc4cc(C(F)(F)F)ccc43)cccc21.

What is the InChIKey of N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide?

The InChIKey is IVBNDXHFJOLZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O3/c1-29-10-11-31-22-18(4-2-5-19(22)29)28-21(30)12-15-14-23(8-3-9-23)32-20-13-16(24(25,26)27)6-7-17(15)20/h2,4-7,12-13H,3,8-11,14H2,1H3,(H,28,30).

What are the key properties of N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide?

N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide has a molecular weight of 444.45 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide is sourced from PubChem (CID 68704212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).