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

C25H26F3N3O4 — CID 59150423

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

(2E)-N-[3-(4-hydroxybutyl)-2-oxo-1,4-dihydroquinazolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (PubChem CID 59150423) has the molecular formula C25H26F3N3O4 and a molecular weight of 489.49 g/mol. Its IUPAC name is (2E)-N-[3-(4-hydroxybutyl)-2-oxo-1,4-dihydroquinazolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

Molecular Properties

• Compound Name: (2E)-N-[3-(4-hydroxybutyl)-2-oxo-1,4-dihydroquinazolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
• PubChem CID: 59150423
• Molecular Formula: C25H26F3N3O4
• Molecular Weight: 489.49 g/mol
• Exact Mass: 489.19
• IUPAC Name: (2E)-N-[3-(4-hydroxybutyl)-2-oxo-1,4-dihydroquinazolin-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)N(CCCCO)C2
• InChI: InChI=1S/C25H26F3N3O4/c26-25(27,28)18-6-8-20-16(4-3-11-35-22(20)13-18)12-23(33)29-19-7-5-17-15-31(9-1-2-10-32)24(34)30-21(17)14-19/h5-8,12-14,32H,1-4,9-11,15H2,(H,29,33)(H,30,34)/b16-12+
• InChIKey: YGQPTCVXMZUPQI-FOWTUZBSSA-N
• XLogP: 5.02
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.49
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2E)-N-[3-(4-hydroxybutyl)-2-oxo-1,4-dihydroquinazolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 59150423) is (2E)-N-[3-(4-hydroxybutyl)-2-oxo-1,4-dihydroquinazolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

What is the SMILES notation for (2E)-N-[3-(4-hydroxybutyl)-2-oxo-1,4-dihydroquinazolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

The canonical SMILES for (2E)-N-[3-(4-hydroxybutyl)-2-oxo-1,4-dihydroquinazolin-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)N(CCCCO)C2.

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

The InChIKey is YGQPTCVXMZUPQI-FOWTUZBSSA-N. The full InChI is InChI=1S/C25H26F3N3O4/c26-25(27,28)18-6-8-20-16(4-3-11-35-22(20)13-18)12-23(33)29-19-7-5-17-15-31(9-1-2-10-32)24(34)30-21(17)14-19/h5-8,12-14,32H,1-4,9-11,15H2,(H,29,33)(H,30,34)/b16-12+.

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

(2E)-N-[3-(4-hydroxybutyl)-2-oxo-1,4-dihydroquinazolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide has a molecular weight of 489.49 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-[3-(4-hydroxybutyl)-2-oxo-1,4-dihydroquinazolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is sourced from PubChem (CID 59150423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).