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

C28H32F3N3O5 — CID 59150295

About (2E)-N-[3-[bis(2-methoxyethyl)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-[bis(2-methoxyethyl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (PubChem CID 59150295) has the molecular formula C28H32F3N3O5 and a molecular weight of 547.57 g/mol. Its IUPAC name is (2E)-N-[3-[bis(2-methoxyethyl)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-[bis(2-methoxyethyl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
• PubChem CID: 59150295
• Molecular Formula: C28H32F3N3O5
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.23
• IUPAC Name: (2E)-N-[3-[bis(2-methoxyethyl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
• SMILES: COCCN(CCOC)C1Cc2ccc(NC(=O)/C=C3\CCCOc4cc(C(F)(F)F)ccc43)cc2NC1=O
• InChI: InChI=1S/C28H32F3N3O5/c1-37-12-9-34(10-13-38-2)24-14-19-5-7-21(17-23(19)33-27(24)36)32-26(35)15-18-4-3-11-39-25-16-20(28(29,30)31)6-8-22(18)25/h5-8,15-17,24H,3-4,9-14H2,1-2H3,(H,32,35)(H,33,36)/b18-15+
• InChIKey: KIUKYZFKJAAYAI-OBGWFSINSA-N
• XLogP: 4.36
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[bis(2-methoxyethyl)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-[bis(2-methoxyethyl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 59150295) is (2E)-N-[3-[bis(2-methoxyethyl)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-[bis(2-methoxyethyl)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-[bis(2-methoxyethyl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is COCCN(CCOC)C1Cc2ccc(NC(=O)/C=C3\CCCOc4cc(C(F)(F)F)ccc43)cc2NC1=O.

What is the InChIKey of (2E)-N-[3-[bis(2-methoxyethyl)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 KIUKYZFKJAAYAI-OBGWFSINSA-N. The full InChI is InChI=1S/C28H32F3N3O5/c1-37-12-9-34(10-13-38-2)24-14-19-5-7-21(17-23(19)33-27(24)36)32-26(35)15-18-4-3-11-39-25-16-20(28(29,30)31)6-8-22(18)25/h5-8,15-17,24H,3-4,9-14H2,1-2H3,(H,32,35)(H,33,36)/b18-15+.

What are the key properties of (2E)-N-[3-[bis(2-methoxyethyl)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-[bis(2-methoxyethyl)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 547.57 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-[3-[bis(2-methoxyethyl)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 59150295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).