N-(3-chloro-4-fluorophenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]acetamide

C26H23ClFN3O5 — CID 22429987

About N-(3-chloro-4-fluorophenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]acetamide (PubChem CID 22429987) has the molecular formula C26H23ClFN3O5 and a molecular weight of 511.94 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]acetamide
• PubChem CID: 22429987
• Molecular Formula: C26H23ClFN3O5
• Molecular Weight: 511.94 g/mol
• Exact Mass: 511.13
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]acetamide
• SMILES: COc1ccc(CCn2c(=O)c3ccccc3n(CC(=O)Nc3ccc(F)c(Cl)c3)c2=O)cc1OC
• InChI: InChI=1S/C26H23ClFN3O5/c1-35-22-10-7-16(13-23(22)36-2)11-12-30-25(33)18-5-3-4-6-21(18)31(26(30)34)15-24(32)29-17-8-9-20(28)19(27)14-17/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,32)
• InChIKey: KPCPSNZUTQHHTJ-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.94
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]acetamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]acetamide (CID 22429987) is N-(3-chloro-4-fluorophenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]acetamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]acetamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]acetamide is COc1ccc(CCn2c(=O)c3ccccc3n(CC(=O)Nc3ccc(F)c(Cl)c3)c2=O)cc1OC.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]acetamide?

The InChIKey is KPCPSNZUTQHHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O5/c1-35-22-10-7-16(13-23(22)36-2)11-12-30-25(33)18-5-3-4-6-21(18)31(26(30)34)15-24(32)29-17-8-9-20(28)19(27)14-17/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,32).

What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]acetamide?

N-(3-chloro-4-fluorophenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]acetamide has a molecular weight of 511.94 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]acetamide is sourced from PubChem (CID 22429987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).