N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

C23H21F3N2O3 — CID 67039413

About N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (PubChem CID 67039413) has the molecular formula C23H21F3N2O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

Molecular Properties

• Compound Name: N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
• PubChem CID: 67039413
• Molecular Formula: C23H21F3N2O3
• Molecular Weight: 430.43 g/mol
• Exact Mass: 430.15
• IUPAC Name: N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
• SMILES: CN1C(=O)CCc2ccc(NC(=O)C=C3CCCOc4cc(C(F)(F)F)ccc43)cc21
• InChI: InChI=1S/C23H21F3N2O3/c1-28-19-13-17(7-4-14(19)5-9-22(28)30)27-21(29)11-15-3-2-10-31-20-12-16(23(24,25)26)6-8-18(15)20/h4,6-8,11-13H,2-3,5,9-10H2,1H3,(H,27,29)
• InChIKey: GEXHGELKPSWVCT-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.43
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

The IUPAC name of N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 67039413) is N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

What is the SMILES notation for N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

The canonical SMILES for N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is CN1C(=O)CCc2ccc(NC(=O)C=C3CCCOc4cc(C(F)(F)F)ccc43)cc21.

What is the InChIKey of N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

The InChIKey is GEXHGELKPSWVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3/c1-28-19-13-17(7-4-14(19)5-9-22(28)30)27-21(29)11-15-3-2-10-31-20-12-16(23(24,25)26)6-8-18(15)20/h4,6-8,11-13H,2-3,5,9-10H2,1H3,(H,27,29).

What are the key properties of N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide has a molecular weight of 430.43 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is sourced from PubChem (CID 67039413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).