4-[6-(1,3-difluoropropan-2-yloxy)-3-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde

C27H27F2N5O6 — CID 59587319

About 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde

4-[6-(1,3-difluoropropan-2-yloxy)-3-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (PubChem CID 59587319) has the molecular formula C27H27F2N5O6 and a molecular weight of 555.54 g/mol. Its IUPAC name is 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
• PubChem CID: 59587319
• Molecular Formula: C27H27F2N5O6
• Molecular Weight: 555.54 g/mol
• Exact Mass: 555.19
• IUPAC Name: 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
• SMILES: COc1ccccc1-c1nc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C=O)CC3)c2=O)no1
• InChI: InChI=1S/C27H27F2N5O6/c1-38-23-5-3-2-4-20(23)25-30-24(31-40-25)15-33-26(36)21-12-18(39-19(13-28)14-29)6-7-22(21)34(27(33)37)17-8-10-32(16-35)11-9-17/h2-7,12,16-17,19H,8-11,13-15H2,1H3
• InChIKey: BCDOQCIRJUHTAZ-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 121.69 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.54
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

The IUPAC name of 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (CID 59587319) is 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.

What is the SMILES notation for 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

The canonical SMILES for 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is COc1ccccc1-c1nc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C=O)CC3)c2=O)no1.

What is the InChIKey of 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

The InChIKey is BCDOQCIRJUHTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O6/c1-38-23-5-3-2-4-20(23)25-30-24(31-40-25)15-33-26(36)21-12-18(39-19(13-28)14-29)6-7-22(21)34(27(33)37)17-8-10-32(16-35)11-9-17/h2-7,12,16-17,19H,8-11,13-15H2,1H3.

What are the key properties of 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

4-[6-(1,3-difluoropropan-2-yloxy)-3-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde has a molecular weight of 555.54 g/mol, XLogP of 2.75, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 59587319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).