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

C26H26F3N3O4 — CID 59150004

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

(2E)-N-(3-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (PubChem CID 59150004) has the molecular formula C26H26F3N3O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is (2E)-N-(3-morpholin-4-yl-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-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
• PubChem CID: 59150004
• Molecular Formula: C26H26F3N3O4
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.19
• IUPAC Name: (2E)-N-(3-morpholin-4-yl-2-oxo-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(N1CCOCC1)C2
• InChI: InChI=1S/C26H26F3N3O4/c27-26(28,29)18-4-6-20-16(2-1-9-36-23(20)14-18)13-24(33)30-19-5-3-17-12-22(25(34)31-21(17)15-19)32-7-10-35-11-8-32/h3-6,13-15,22H,1-2,7-12H2,(H,30,33)(H,31,34)/b16-13+
• InChIKey: KBFVAQUXVSDDIM-DTQAZKPQSA-N
• XLogP: 4.10
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	4.10
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-morpholin-4-yl-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-morpholin-4-yl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 59150004) is (2E)-N-(3-morpholin-4-yl-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-morpholin-4-yl-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-morpholin-4-yl-2-oxo-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(N1CCOCC1)C2.

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

The InChIKey is KBFVAQUXVSDDIM-DTQAZKPQSA-N. The full InChI is InChI=1S/C26H26F3N3O4/c27-26(28,29)18-4-6-20-16(2-1-9-36-23(20)14-18)13-24(33)30-19-5-3-17-12-22(25(34)31-21(17)15-19)32-7-10-35-11-8-32/h3-6,13-15,22H,1-2,7-12H2,(H,30,33)(H,31,34)/b16-13+.

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

(2E)-N-(3-morpholin-4-yl-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 501.51 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-(3-morpholin-4-yl-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 59150004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).