N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methyl-3-nitrobenzamide

C27H25FN4O4 — CID 42718794

About N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methyl-3-nitrobenzamide

N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methyl-3-nitrobenzamide (PubChem CID 42718794) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methyl-3-nitrobenzamide
• PubChem CID: 42718794
• Molecular Formula: C27H25FN4O4
• Molecular Weight: 488.52 g/mol
• Exact Mass: 488.19
• IUPAC Name: N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methyl-3-nitrobenzamide
• SMILES: CCC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(CC)C(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C27H25FN4O4/c1-4-23(30(5-2)26(33)18-11-10-17(3)24(16-18)32(35)36)25-29-22-9-7-6-8-21(22)27(34)31(25)20-14-12-19(28)13-15-20/h6-16,23H,4-5H2,1-3H3
• InChIKey: WYKXUPJOPMJDLT-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 98.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.52
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methyl-3-nitrobenzamide?

The IUPAC name of N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methyl-3-nitrobenzamide (CID 42718794) is N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methyl-3-nitrobenzamide.

What is the SMILES notation for N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methyl-3-nitrobenzamide?

The canonical SMILES for N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methyl-3-nitrobenzamide is CCC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(CC)C(=O)c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methyl-3-nitrobenzamide?

The InChIKey is WYKXUPJOPMJDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O4/c1-4-23(30(5-2)26(33)18-11-10-17(3)24(16-18)32(35)36)25-29-22-9-7-6-8-21(22)27(34)31(25)20-14-12-19(28)13-15-20/h6-16,23H,4-5H2,1-3H3.

What are the key properties of N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methyl-3-nitrobenzamide?

N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methyl-3-nitrobenzamide has a molecular weight of 488.52 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 42718794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).