ditert-butyl 2-amino-4-[5-[2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate

C27H29ClF4N4O5 — CID 135125708

About ditert-butyl 2-amino-4-[5-[2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate

ditert-butyl 2-amino-4-[5-[2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate (PubChem CID 135125708) has the molecular formula C27H29ClF4N4O5 and a molecular weight of 601.00 g/mol. Its IUPAC name is ditert-butyl 2-amino-4-[5-[2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl 2-amino-4-[5-[2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate
• PubChem CID: 135125708
• Molecular Formula: C27H29ClF4N4O5
• Molecular Weight: 601.00 g/mol
• Exact Mass: 600.18
• IUPAC Name: ditert-butyl 2-amino-4-[5-[2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate
• SMILES: CC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)OC(N)=NC(C)(c2cc(C=C(F)c3cnc(Cl)cn3)ccc2F)C1(F)F
• InChI: InChI=1S/C27H29ClF4N4O5/c1-23(2,3)39-20(37)26(21(38)40-24(4,5)6)27(31,32)25(7,36-22(33)41-26)15-10-14(8-9-16(15)29)11-17(30)18-12-35-19(28)13-34-18/h8-13H,1-7H3,(H2,33,36)
• InChIKey: ZRASRIIFKOIMAL-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 125.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.00
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-amino-4-[5-[2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate?

The IUPAC name of ditert-butyl 2-amino-4-[5-[2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate (CID 135125708) is ditert-butyl 2-amino-4-[5-[2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate.

What is the SMILES notation for ditert-butyl 2-amino-4-[5-[2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate?

The canonical SMILES for ditert-butyl 2-amino-4-[5-[2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate is CC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)OC(N)=NC(C)(c2cc(C=C(F)c3cnc(Cl)cn3)ccc2F)C1(F)F.

What is the InChIKey of ditert-butyl 2-amino-4-[5-[2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate?

The InChIKey is ZRASRIIFKOIMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF4N4O5/c1-23(2,3)39-20(37)26(21(38)40-24(4,5)6)27(31,32)25(7,36-22(33)41-26)15-10-14(8-9-16(15)29)11-17(30)18-12-35-19(28)13-34-18/h8-13H,1-7H3,(H2,33,36).

What are the key properties of ditert-butyl 2-amino-4-[5-[2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate?

ditert-butyl 2-amino-4-[5-[2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate has a molecular weight of 601.00 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-amino-4-[5-[2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate is sourced from PubChem (CID 135125708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).