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

C26H27F3N4O3 — CID 59150347

About (2E)-N-(2-oxo-3-piperazin-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-piperazin-1-yl-3,4-dihydro-1H-quinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (PubChem CID 59150347) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is (2E)-N-(2-oxo-3-piperazin-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-piperazin-1-yl-3,4-dihydro-1H-quinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
• PubChem CID: 59150347
• Molecular Formula: C26H27F3N4O3
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.20
• IUPAC Name: (2E)-N-(2-oxo-3-piperazin-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(N1CCNCC1)C2
• InChI: InChI=1S/C26H27F3N4O3/c27-26(28,29)18-4-6-20-16(2-1-11-36-23(20)14-18)13-24(34)31-19-5-3-17-12-22(25(35)32-21(17)15-19)33-9-7-30-8-10-33/h3-6,13-15,22,30H,1-2,7-12H2,(H,31,34)(H,32,35)/b16-13+
• InChIKey: XPEYHVUYNIMENM-DTQAZKPQSA-N
• XLogP: 3.67
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
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-(2-oxo-3-piperazin-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-piperazin-1-yl-3,4-dihydro-1H-quinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 59150347) is (2E)-N-(2-oxo-3-piperazin-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-piperazin-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-piperazin-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(N1CCNCC1)C2.

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

The InChIKey is XPEYHVUYNIMENM-DTQAZKPQSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c27-26(28,29)18-4-6-20-16(2-1-11-36-23(20)14-18)13-24(34)31-19-5-3-17-12-22(25(35)32-21(17)15-19)33-9-7-30-8-10-33/h3-6,13-15,22,30H,1-2,7-12H2,(H,31,34)(H,32,35)/b16-13+.

What are the key properties of (2E)-N-(2-oxo-3-piperazin-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-piperazin-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 500.52 g/mol, XLogP of 3.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-(2-oxo-3-piperazin-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 59150347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).