benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-pyrrolidine]-1'-carboxylate

C26H25FN4O6 — CID 54681977

About benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-pyrrolidine]-1'-carboxylate

benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-pyrrolidine]-1'-carboxylate (PubChem CID 54681977) has the molecular formula C26H25FN4O6 and a molecular weight of 508.51 g/mol. Its IUPAC name is benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-pyrrolidine]-1'-carboxylate
• PubChem CID: 54681977
• Molecular Formula: C26H25FN4O6
• Molecular Weight: 508.51 g/mol
• Exact Mass: 508.18
• IUPAC Name: benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-pyrrolidine]-1'-carboxylate
• SMILES: O=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCOC21CCN(C(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C26H25FN4O6/c27-19-8-6-17(7-9-19)14-28-22(33)20-21(32)23(34)31-12-13-37-26(24(31)29-20)10-11-30(16-26)25(35)36-15-18-4-2-1-3-5-18/h1-9,32H,10-16H2,(H,28,33)
• InChIKey: DHRVCOISTSHTNM-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 122.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.51
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-pyrrolidine]-1'-carboxylate?

The IUPAC name of benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-pyrrolidine]-1'-carboxylate (CID 54681977) is benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-pyrrolidine]-1'-carboxylate.

What is the SMILES notation for benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-pyrrolidine]-1'-carboxylate?

The canonical SMILES for benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-pyrrolidine]-1'-carboxylate is O=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCOC21CCN(C(=O)OCc2ccccc2)C1.

What is the InChIKey of benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-pyrrolidine]-1'-carboxylate?

The InChIKey is DHRVCOISTSHTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O6/c27-19-8-6-17(7-9-19)14-28-22(33)20-21(32)23(34)31-12-13-37-26(24(31)29-20)10-11-30(16-26)25(35)36-15-18-4-2-1-3-5-18/h1-9,32H,10-16H2,(H,28,33).

What are the key properties of benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-pyrrolidine]-1'-carboxylate?

benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 508.51 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 54681977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).