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

C27H28F3N3O3 — CID 59150289

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

(2E)-N-(2-oxo-3-piperidin-1-yl-3,4-dihydro-1H-quinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (PubChem CID 59150289) has the molecular formula C27H28F3N3O3 and a molecular weight of 499.53 g/mol. Its IUPAC name is (2E)-N-(2-oxo-3-piperidin-1-yl-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-(2-oxo-3-piperidin-1-yl-3,4-dihydro-1H-quinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
• PubChem CID: 59150289
• Molecular Formula: C27H28F3N3O3
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.21
• IUPAC Name: (2E)-N-(2-oxo-3-piperidin-1-yl-3,4-dihydro-1H-quinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
• SMILES: O=C(/C=C1\CCCOc2cc(C(F)(F)F)ccc21)Nc1ccc2c(c1)NC(=O)C(N1CCCCC1)C2
• InChI: InChI=1S/C27H28F3N3O3/c28-27(29,30)19-7-9-21-17(5-4-12-36-24(21)15-19)14-25(34)31-20-8-6-18-13-23(26(35)32-22(18)16-20)33-10-2-1-3-11-33/h6-9,14-16,23H,1-5,10-13H2,(H,31,34)(H,32,35)/b17-14+
• InChIKey: KTLHUFWOCRBSAY-SAPNQHFASA-N
• XLogP: 5.25
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	5.25
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-oxo-3-piperidin-1-yl-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-(2-oxo-3-piperidin-1-yl-3,4-dihydro-1H-quinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 59150289) is (2E)-N-(2-oxo-3-piperidin-1-yl-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-(2-oxo-3-piperidin-1-yl-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-(2-oxo-3-piperidin-1-yl-3,4-dihydro-1H-quinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is O=C(/C=C1\CCCOc2cc(C(F)(F)F)ccc21)Nc1ccc2c(c1)NC(=O)C(N1CCCCC1)C2.

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

The InChIKey is KTLHUFWOCRBSAY-SAPNQHFASA-N. The full InChI is InChI=1S/C27H28F3N3O3/c28-27(29,30)19-7-9-21-17(5-4-12-36-24(21)15-19)14-25(34)31-20-8-6-18-13-23(26(35)32-22(18)16-20)33-10-2-1-3-11-33/h6-9,14-16,23H,1-5,10-13H2,(H,31,34)(H,32,35)/b17-14+.

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

(2E)-N-(2-oxo-3-piperidin-1-yl-3,4-dihydro-1H-quinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide has a molecular weight of 499.53 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-(2-oxo-3-piperidin-1-yl-3,4-dihydro-1H-quinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is sourced from PubChem (CID 59150289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).