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 72541299

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

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 72541299) has the molecular formula C25H26F3N3O4 and a molecular weight of 489.49 g/mol. Its IUPAC name is 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: 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: 72541299
• Molecular Formula: C25H26F3N3O4
• Molecular Weight: 489.49 g/mol
• Exact Mass: 489.19
• IUPAC Name: 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=C1CCCOc2cc(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)
• InChIKey: YGQPTCVXMZUPQI-UHFFFAOYSA-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 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 N-[3-(4-hydroxybutyl)-2-oxo-1,4-dihydroquinazolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 72541299) is 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 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 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=C1CCCOc2cc(C(F)(F)F)ccc21)Nc1ccc2c(c1)NC(=O)N(CCCCO)C2.

What is the InChIKey of 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-UHFFFAOYSA-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).

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

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 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 72541299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).