4-[[1-[(3-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide

C30H32FN3O5 — CID 50793241

About 4-[[1-[(3-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide

4-[[1-[(3-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide (PubChem CID 50793241) has the molecular formula C30H32FN3O5 and a molecular weight of 533.60 g/mol. Its IUPAC name is 4-[[1-[(3-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide.

Molecular Properties

• Compound Name: 4-[[1-[(3-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide
• PubChem CID: 50793241
• Molecular Formula: C30H32FN3O5
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.23
• IUPAC Name: 4-[[1-[(3-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide
• SMILES: COc1cc2c(=O)n(Cc3ccc(C(=O)NCCC(C)C)cc3)c(=O)n(Cc3cccc(F)c3)c2cc1OC
• InChI: InChI=1S/C30H32FN3O5/c1-19(2)12-13-32-28(35)22-10-8-20(9-11-22)17-34-29(36)24-15-26(38-3)27(39-4)16-25(24)33(30(34)37)18-21-6-5-7-23(31)14-21/h5-11,14-16,19H,12-13,17-18H2,1-4H3,(H,32,35)
• InChIKey: ORGLCDRYVFLNPZ-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide?

The IUPAC name of 4-[[1-[(3-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide (CID 50793241) is 4-[[1-[(3-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide.

What is the SMILES notation for 4-[[1-[(3-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide?

The canonical SMILES for 4-[[1-[(3-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide is COc1cc2c(=O)n(Cc3ccc(C(=O)NCCC(C)C)cc3)c(=O)n(Cc3cccc(F)c3)c2cc1OC.

What is the InChIKey of 4-[[1-[(3-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide?

The InChIKey is ORGLCDRYVFLNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O5/c1-19(2)12-13-32-28(35)22-10-8-20(9-11-22)17-34-29(36)24-15-26(38-3)27(39-4)16-25(24)33(30(34)37)18-21-6-5-7-23(31)14-21/h5-11,14-16,19H,12-13,17-18H2,1-4H3,(H,32,35).

What are the key properties of 4-[[1-[(3-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide?

4-[[1-[(3-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide has a molecular weight of 533.60 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(3-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 50793241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).