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

C27H27FN4O6 — CID 54681965

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

benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-1'-carboxylate (PubChem CID 54681965) has the molecular formula C27H27FN4O6 and a molecular weight of 522.53 g/mol. Its IUPAC name is benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-1'-carboxylate
• PubChem CID: 54681965
• Molecular Formula: C27H27FN4O6
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.19
• IUPAC Name: benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-1'-carboxylate
• SMILES: O=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCOC21CCN(C(=O)OCc2ccccc2)CC1
• InChI: InChI=1S/C27H27FN4O6/c28-20-8-6-18(7-9-20)16-29-23(34)21-22(33)24(35)32-14-15-38-27(25(32)30-21)10-12-31(13-11-27)26(36)37-17-19-4-2-1-3-5-19/h1-9,33H,10-17H2,(H,29,34)
• InChIKey: RXCAAHHQQOPETO-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 122.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	2.68
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-9,4'-piperidine]-1'-carboxylate?

The IUPAC name of benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-1'-carboxylate (CID 54681965) is benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-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-9,4'-piperidine]-1'-carboxylate?

The canonical SMILES for benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-1'-carboxylate is O=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCOC21CCN(C(=O)OCc2ccccc2)CC1.

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

The InChIKey is RXCAAHHQQOPETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O6/c28-20-8-6-18(7-9-20)16-29-23(34)21-22(33)24(35)32-14-15-38-27(25(32)30-21)10-12-31(13-11-27)26(36)37-17-19-4-2-1-3-5-19/h1-9,33H,10-17H2,(H,29,34).

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

benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-1'-carboxylate has a molecular weight of 522.53 g/mol, XLogP of 2.68, 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-9,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 54681965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).