benzyl (2S)-7-[(4-fluorophenyl)methyl]-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C28H27F2N3O4 — CID 167526703

About benzyl (2S)-7-[(4-fluorophenyl)methyl]-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

benzyl (2S)-7-[(4-fluorophenyl)methyl]-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 167526703) has the molecular formula C28H27F2N3O4 and a molecular weight of 507.54 g/mol. Its IUPAC name is benzyl (2S)-7-[(4-fluorophenyl)methyl]-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-7-[(4-fluorophenyl)methyl]-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 167526703
• Molecular Formula: C28H27F2N3O4
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.20
• IUPAC Name: benzyl (2S)-7-[(4-fluorophenyl)methyl]-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: C[C@H]1COc2nc(C(=O)N3CC[C@@H](F)C3)c(Cc3ccc(F)cc3)cc2N1C(=O)OCc1ccccc1
• InChI: InChI=1S/C28H27F2N3O4/c1-18-16-36-26-24(33(18)28(35)37-17-20-5-3-2-4-6-20)14-21(13-19-7-9-22(29)10-8-19)25(31-26)27(34)32-12-11-23(30)15-32/h2-10,14,18,23H,11-13,15-17H2,1H3/t18-,23+/m0/s1
• InChIKey: ZNMVJDJHVFLUFY-FDDCHVKYSA-N
• XLogP: 4.92
• TPSA: 71.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-7-[(4-fluorophenyl)methyl]-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The IUPAC name of benzyl (2S)-7-[(4-fluorophenyl)methyl]-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 167526703) is benzyl (2S)-7-[(4-fluorophenyl)methyl]-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-7-[(4-fluorophenyl)methyl]-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The canonical SMILES for benzyl (2S)-7-[(4-fluorophenyl)methyl]-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is C[C@H]1COc2nc(C(=O)N3CC[C@@H](F)C3)c(Cc3ccc(F)cc3)cc2N1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-7-[(4-fluorophenyl)methyl]-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The InChIKey is ZNMVJDJHVFLUFY-FDDCHVKYSA-N. The full InChI is InChI=1S/C28H27F2N3O4/c1-18-16-36-26-24(33(18)28(35)37-17-20-5-3-2-4-6-20)14-21(13-19-7-9-22(29)10-8-19)25(31-26)27(34)32-12-11-23(30)15-32/h2-10,14,18,23H,11-13,15-17H2,1H3/t18-,23+/m0/s1.

What are the key properties of benzyl (2S)-7-[(4-fluorophenyl)methyl]-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

benzyl (2S)-7-[(4-fluorophenyl)methyl]-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 507.54 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-7-[(4-fluorophenyl)methyl]-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 167526703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).