N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(2-methoxyethyl)benzamide

C27H24ClF2N3O3 — CID 42721170

About N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(2-methoxyethyl)benzamide

N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(2-methoxyethyl)benzamide (PubChem CID 42721170) has the molecular formula C27H24ClF2N3O3 and a molecular weight of 511.96 g/mol. Its IUPAC name is N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(2-methoxyethyl)benzamide
• PubChem CID: 42721170
• Molecular Formula: C27H24ClF2N3O3
• Molecular Weight: 511.96 g/mol
• Exact Mass: 511.15
• IUPAC Name: N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(2-methoxyethyl)benzamide
• SMILES: CCC(c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(CCOC)C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C27H24ClF2N3O3/c1-3-24(32(14-15-36-2)26(34)17-8-10-18(29)11-9-17)25-31-23-7-5-4-6-20(23)27(35)33(25)19-12-13-22(30)21(28)16-19/h4-13,16,24H,3,14-15H2,1-2H3
• InChIKey: NCEUEXYZJSZPNI-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.96
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(2-methoxyethyl)benzamide?

The IUPAC name of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(2-methoxyethyl)benzamide (CID 42721170) is N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(2-methoxyethyl)benzamide.

What is the SMILES notation for N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(2-methoxyethyl)benzamide?

The canonical SMILES for N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(2-methoxyethyl)benzamide is CCC(c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(CCOC)C(=O)c1ccc(F)cc1.

What is the InChIKey of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(2-methoxyethyl)benzamide?

The InChIKey is NCEUEXYZJSZPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF2N3O3/c1-3-24(32(14-15-36-2)26(34)17-8-10-18(29)11-9-17)25-31-23-7-5-4-6-20(23)27(35)33(25)19-12-13-22(30)21(28)16-19/h4-13,16,24H,3,14-15H2,1-2H3.

What are the key properties of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(2-methoxyethyl)benzamide?

N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(2-methoxyethyl)benzamide has a molecular weight of 511.96 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 42721170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).