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

C28H30F3N3O4 — CID 59150276

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

(2E)-N-[3-[methyl(oxan-4-yl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (PubChem CID 59150276) has the molecular formula C28H30F3N3O4 and a molecular weight of 529.56 g/mol. Its IUPAC name is (2E)-N-[3-[methyl(oxan-4-yl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

Molecular Properties

• Compound Name: (2E)-N-[3-[methyl(oxan-4-yl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
• PubChem CID: 59150276
• Molecular Formula: C28H30F3N3O4
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.22
• IUPAC Name: (2E)-N-[3-[methyl(oxan-4-yl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
• SMILES: CN(C1CCOCC1)C1Cc2ccc(NC(=O)/C=C3\CCCOc4cc(C(F)(F)F)ccc43)cc2NC1=O
• InChI: InChI=1S/C28H30F3N3O4/c1-34(21-8-11-37-12-9-21)24-13-18-4-6-20(16-23(18)33-27(24)36)32-26(35)14-17-3-2-10-38-25-15-19(28(29,30)31)5-7-22(17)25/h4-7,14-16,21,24H,2-3,8-13H2,1H3,(H,32,35)(H,33,36)/b17-14+
• InChIKey: YIDWIEZKBLTUHJ-SAPNQHFASA-N
• XLogP: 4.87
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
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 (2E)-N-[3-[methyl(oxan-4-yl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

The IUPAC name of (2E)-N-[3-[methyl(oxan-4-yl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 59150276) is (2E)-N-[3-[methyl(oxan-4-yl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

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

The canonical SMILES for (2E)-N-[3-[methyl(oxan-4-yl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is CN(C1CCOCC1)C1Cc2ccc(NC(=O)/C=C3\CCCOc4cc(C(F)(F)F)ccc43)cc2NC1=O.

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

The InChIKey is YIDWIEZKBLTUHJ-SAPNQHFASA-N. The full InChI is InChI=1S/C28H30F3N3O4/c1-34(21-8-11-37-12-9-21)24-13-18-4-6-20(16-23(18)33-27(24)36)32-26(35)14-17-3-2-10-38-25-15-19(28(29,30)31)5-7-22(17)25/h4-7,14-16,21,24H,2-3,8-13H2,1H3,(H,32,35)(H,33,36)/b17-14+.

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

(2E)-N-[3-[methyl(oxan-4-yl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide has a molecular weight of 529.56 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-[3-[methyl(oxan-4-yl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is sourced from PubChem (CID 59150276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).