4-[3-[[4-(5,6-dichlorobenzimidazol-1-yl)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde

C32H28Cl2F3N5O5 — CID 59587188

About 4-[3-[[4-(5,6-dichlorobenzimidazol-1-yl)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde

4-[3-[[4-(5,6-dichlorobenzimidazol-1-yl)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (PubChem CID 59587188) has the molecular formula C32H28Cl2F3N5O5 and a molecular weight of 690.51 g/mol. Its IUPAC name is 4-[3-[[4-(5,6-dichlorobenzimidazol-1-yl)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[3-[[4-(5,6-dichlorobenzimidazol-1-yl)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
• PubChem CID: 59587188
• Molecular Formula: C32H28Cl2F3N5O5
• Molecular Weight: 690.51 g/mol
• Exact Mass: 689.14
• IUPAC Name: 4-[3-[[4-(5,6-dichlorobenzimidazol-1-yl)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
• SMILES: COc1cc(Cn2c(=O)c3cc(OC(CF)CF)c(F)cc3n(C3CCN(C=O)CC3)c2=O)ccc1-n1cnc2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C32H28Cl2F3N5O5/c1-46-30-8-18(2-3-26(30)41-16-38-25-10-22(33)23(34)11-28(25)41)15-40-31(44)21-9-29(47-20(13-35)14-36)24(37)12-27(21)42(32(40)45)19-4-6-39(17-43)7-5-19/h2-3,8-12,16-17,19-20H,4-7,13-15H2,1H3
• InChIKey: OPCYHZXXCRTZKZ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 100.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.51
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(5,6-dichlorobenzimidazol-1-yl)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

The IUPAC name of 4-[3-[[4-(5,6-dichlorobenzimidazol-1-yl)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (CID 59587188) is 4-[3-[[4-(5,6-dichlorobenzimidazol-1-yl)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.

What is the SMILES notation for 4-[3-[[4-(5,6-dichlorobenzimidazol-1-yl)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

The canonical SMILES for 4-[3-[[4-(5,6-dichlorobenzimidazol-1-yl)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is COc1cc(Cn2c(=O)c3cc(OC(CF)CF)c(F)cc3n(C3CCN(C=O)CC3)c2=O)ccc1-n1cnc2cc(Cl)c(Cl)cc21.

What is the InChIKey of 4-[3-[[4-(5,6-dichlorobenzimidazol-1-yl)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

The InChIKey is OPCYHZXXCRTZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2F3N5O5/c1-46-30-8-18(2-3-26(30)41-16-38-25-10-22(33)23(34)11-28(25)41)15-40-31(44)21-9-29(47-20(13-35)14-36)24(37)12-27(21)42(32(40)45)19-4-6-39(17-43)7-5-19/h2-3,8-12,16-17,19-20H,4-7,13-15H2,1H3.

What are the key properties of 4-[3-[[4-(5,6-dichlorobenzimidazol-1-yl)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

4-[3-[[4-(5,6-dichlorobenzimidazol-1-yl)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde has a molecular weight of 690.51 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[4-(5,6-dichlorobenzimidazol-1-yl)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 59587188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).