N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide

C30H32FN3O5 — CID 22429620

About N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide (PubChem CID 22429620) has the molecular formula C30H32FN3O5 and a molecular weight of 533.60 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide
• PubChem CID: 22429620
• Molecular Formula: C30H32FN3O5
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.23
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide
• SMILES: COc1ccc(CCNC(=O)CCCCn2c(=O)c3ccccc3n(Cc3ccccc3F)c2=O)cc1OC
• InChI: InChI=1S/C30H32FN3O5/c1-38-26-15-14-21(19-27(26)39-2)16-17-32-28(35)13-7-8-18-33-29(36)23-10-4-6-12-25(23)34(30(33)37)20-22-9-3-5-11-24(22)31/h3-6,9-12,14-15,19H,7-8,13,16-18,20H2,1-2H3,(H,32,35)
• InChIKey: GUYDLJKQDGUBRH-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide (CID 22429620) is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide is COc1ccc(CCNC(=O)CCCCn2c(=O)c3ccccc3n(Cc3ccccc3F)c2=O)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide?

The InChIKey is GUYDLJKQDGUBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O5/c1-38-26-15-14-21(19-27(26)39-2)16-17-32-28(35)13-7-8-18-33-29(36)23-10-4-6-12-25(23)34(30(33)37)20-22-9-3-5-11-24(22)31/h3-6,9-12,14-15,19H,7-8,13,16-18,20H2,1-2H3,(H,32,35).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide has a molecular weight of 533.60 g/mol, XLogP of 3.90, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide is sourced from PubChem (CID 22429620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).