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

C26H29F3N2O4 — CID 68703231

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

N-(3,3-diethoxy-2,4-dihydro-1H-quinolin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (PubChem CID 68703231) has the molecular formula C26H29F3N2O4 and a molecular weight of 490.52 g/mol. Its IUPAC name is N-(3,3-diethoxy-2,4-dihydro-1H-quinolin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

Molecular Properties

• Compound Name: N-(3,3-diethoxy-2,4-dihydro-1H-quinolin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
• PubChem CID: 68703231
• Molecular Formula: C26H29F3N2O4
• Molecular Weight: 490.52 g/mol
• Exact Mass: 490.21
• IUPAC Name: N-(3,3-diethoxy-2,4-dihydro-1H-quinolin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
• SMILES: CCOC1(OCC)CNc2cccc(NC(=O)C=C3CCCOc4cc(C(F)(F)F)ccc43)c2C1
• InChI: InChI=1S/C26H29F3N2O4/c1-3-34-25(35-4-2)15-20-21(30-16-25)8-5-9-22(20)31-24(32)13-17-7-6-12-33-23-14-18(26(27,28)29)10-11-19(17)23/h5,8-11,13-14,30H,3-4,6-7,12,15-16H2,1-2H3,(H,31,32)
• InChIKey: UXWZAMYCGMENRD-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 68.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.52
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,3-diethoxy-2,4-dihydro-1H-quinolin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

The IUPAC name of N-(3,3-diethoxy-2,4-dihydro-1H-quinolin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 68703231) is N-(3,3-diethoxy-2,4-dihydro-1H-quinolin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

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

The canonical SMILES for N-(3,3-diethoxy-2,4-dihydro-1H-quinolin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is CCOC1(OCC)CNc2cccc(NC(=O)C=C3CCCOc4cc(C(F)(F)F)ccc43)c2C1.

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

The InChIKey is UXWZAMYCGMENRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O4/c1-3-34-25(35-4-2)15-20-21(30-16-25)8-5-9-22(20)31-24(32)13-17-7-6-12-33-23-14-18(26(27,28)29)10-11-19(17)23/h5,8-11,13-14,30H,3-4,6-7,12,15-16H2,1-2H3,(H,31,32).

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

N-(3,3-diethoxy-2,4-dihydro-1H-quinolin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide has a molecular weight of 490.52 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3-diethoxy-2,4-dihydro-1H-quinolin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is sourced from PubChem (CID 68703231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).