4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(4-phenylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde

C30H29F2N3O4 — CID 59587314

About 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(4-phenylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde

4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(4-phenylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde (PubChem CID 59587314) has the molecular formula C30H29F2N3O4 and a molecular weight of 533.58 g/mol. Its IUPAC name is 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(4-phenylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(4-phenylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde
• PubChem CID: 59587314
• Molecular Formula: C30H29F2N3O4
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.21
• IUPAC Name: 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(4-phenylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde
• SMILES: O=CN1CCC(n2c(=O)n(Cc3ccc(-c4ccccc4)cc3)c(=O)c3cc(OC(CF)CF)ccc32)CC1
• InChI: InChI=1S/C30H29F2N3O4/c31-17-26(18-32)39-25-10-11-28-27(16-25)29(37)34(30(38)35(28)24-12-14-33(20-36)15-13-24)19-21-6-8-23(9-7-21)22-4-2-1-3-5-22/h1-11,16,20,24,26H,12-15,17-19H2
• InChIKey: HIJUMPPNKRQOTC-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 73.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-2,4-dioxo-3-[(4-phenylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde?

The IUPAC name of 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(4-phenylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde (CID 59587314) is 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(4-phenylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde.

What is the SMILES notation for 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(4-phenylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde?

The canonical SMILES for 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(4-phenylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde is O=CN1CCC(n2c(=O)n(Cc3ccc(-c4ccccc4)cc3)c(=O)c3cc(OC(CF)CF)ccc32)CC1.

What is the InChIKey of 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(4-phenylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde?

The InChIKey is HIJUMPPNKRQOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3O4/c31-17-26(18-32)39-25-10-11-28-27(16-25)29(37)34(30(38)35(28)24-12-14-33(20-36)15-13-24)19-21-6-8-23(9-7-21)22-4-2-1-3-5-22/h1-11,16,20,24,26H,12-15,17-19H2.

What are the key properties of 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(4-phenylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde?

4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(4-phenylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde has a molecular weight of 533.58 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(1,3-difluoropropan-2-yloxy)-2,4-dioxo-3-[(4-phenylphenyl)methyl]quinazolin-1-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 59587314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).