6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide

C25H21F2N3O4 — CID 135995994

About 6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide

6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide (PubChem CID 135995994) has the molecular formula C25H21F2N3O4 and a molecular weight of 465.46 g/mol. Its IUPAC name is 6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide.

Molecular Properties

• Compound Name: 6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
• PubChem CID: 135995994
• Molecular Formula: C25H21F2N3O4
• Molecular Weight: 465.46 g/mol
• Exact Mass: 465.15
• IUPAC Name: 6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
• SMILES: COc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(F)cc4)c3c(=O)[nH]2)c1
• InChI: InChI=1S/C25H21F2N3O4/c1-33-18-4-2-3-16(13-18)14-28-25(32)23-29-20-10-9-19(27)22(21(20)24(31)30-23)34-12-11-15-5-7-17(26)8-6-15/h2-10,13H,11-12,14H2,1H3,(H,28,32)(H,29,30,31)
• InChIKey: CGTQGAKXKXGOMB-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 93.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.46
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?

The IUPAC name of 6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide (CID 135995994) is 6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide.

What is the SMILES notation for 6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?

The canonical SMILES for 6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide is COc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(F)cc4)c3c(=O)[nH]2)c1.

What is the InChIKey of 6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?

The InChIKey is CGTQGAKXKXGOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O4/c1-33-18-4-2-3-16(13-18)14-28-25(32)23-29-20-10-9-19(27)22(21(20)24(31)30-23)34-12-11-15-5-7-17(26)8-6-15/h2-10,13H,11-12,14H2,1H3,(H,28,32)(H,29,30,31).

What are the key properties of 6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?

6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide has a molecular weight of 465.46 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 135995994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).