propan-2-yl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-pyrrolidine]-1'-carboxylate

C25H28FN7O6 — CID 54681911

About propan-2-yl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-pyrrolidine]-1'-carboxylate

propan-2-yl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-pyrrolidine]-1'-carboxylate (PubChem CID 54681911) has the molecular formula C25H28FN7O6 and a molecular weight of 541.54 g/mol. Its IUPAC name is propan-2-yl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-pyrrolidine]-1'-carboxylate
• PubChem CID: 54681911
• Molecular Formula: C25H28FN7O6
• Molecular Weight: 541.54 g/mol
• Exact Mass: 541.21
• IUPAC Name: propan-2-yl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-pyrrolidine]-1'-carboxylate
• SMILES: Cc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCOC21CCN(C(=O)OC(C)C)C1
• InChI: InChI=1S/C25H28FN7O6/c1-14(2)39-24(37)31-7-6-25(12-31)23-30-19(20(34)22(36)32(23)8-9-38-25)21(35)27-11-16-4-5-17(26)10-18(16)33-15(3)28-13-29-33/h4-5,10,13-14,34H,6-9,11-12H2,1-3H3,(H,27,35)
• InChIKey: WBTJHABPCPNKKN-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 153.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.54
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-pyrrolidine]-1'-carboxylate?

The IUPAC name of propan-2-yl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-pyrrolidine]-1'-carboxylate (CID 54681911) is propan-2-yl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]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 propan-2-yl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-pyrrolidine]-1'-carboxylate?

The canonical SMILES for propan-2-yl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-pyrrolidine]-1'-carboxylate is Cc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCOC21CCN(C(=O)OC(C)C)C1.

What is the InChIKey of propan-2-yl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-pyrrolidine]-1'-carboxylate?

The InChIKey is WBTJHABPCPNKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O6/c1-14(2)39-24(37)31-7-6-25(12-31)23-30-19(20(34)22(36)32(23)8-9-38-25)21(35)27-11-16-4-5-17(26)10-18(16)33-15(3)28-13-29-33/h4-5,10,13-14,34H,6-9,11-12H2,1-3H3,(H,27,35).

What are the key properties of propan-2-yl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-pyrrolidine]-1'-carboxylate?

propan-2-yl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 541.54 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 54681911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).