2-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-1'-yl]-2-oxoacetic acid

C21H21FN4O7 — CID 54681971

About 2-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-1'-yl]-2-oxoacetic acid

2-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-1'-yl]-2-oxoacetic acid (PubChem CID 54681971) has the molecular formula C21H21FN4O7 and a molecular weight of 460.42 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-1'-yl]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-1'-yl]-2-oxoacetic acid
• PubChem CID: 54681971
• Molecular Formula: C21H21FN4O7
• Molecular Weight: 460.42 g/mol
• Exact Mass: 460.14
• IUPAC Name: 2-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-1'-yl]-2-oxoacetic acid
• SMILES: O=C(O)C(=O)N1CCC2(CC1)OCCn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
• InChI: InChI=1S/C21H21FN4O7/c22-13-3-1-12(2-4-13)11-23-16(28)14-15(27)17(29)26-9-10-33-21(20(26)24-14)5-7-25(8-6-21)18(30)19(31)32/h1-4,27H,5-11H2,(H,23,28)(H,31,32)
• InChIKey: ZVJUPNRXRXFOLZ-UHFFFAOYSA-N
• XLogP: -0.05
• TPSA: 151.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.42
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-1'-yl]-2-oxoacetic acid (CID 54681971) is 2-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-1'-yl]-2-oxoacetic acid.

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

The canonical SMILES for 2-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-1'-yl]-2-oxoacetic acid is O=C(O)C(=O)N1CCC2(CC1)OCCn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O.

What is the InChIKey of 2-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-1'-yl]-2-oxoacetic acid?

The InChIKey is ZVJUPNRXRXFOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O7/c22-13-3-1-12(2-4-13)11-23-16(28)14-15(27)17(29)26-9-10-33-21(20(26)24-14)5-7-25(8-6-21)18(30)19(31)32/h1-4,27H,5-11H2,(H,23,28)(H,31,32).

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

2-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-1'-yl]-2-oxoacetic acid has a molecular weight of 460.42 g/mol, XLogP of -0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-1'-yl]-2-oxoacetic acid is sourced from PubChem (CID 54681971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).