benzyl 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-9,4'-piperidine]-1'-carboxylate

C30H30FN7O6 — CID 54681966

About benzyl 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-9,4'-piperidine]-1'-carboxylate

benzyl 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-9,4'-piperidine]-1'-carboxylate (PubChem CID 54681966) has the molecular formula C30H30FN7O6 and a molecular weight of 603.61 g/mol. Its IUPAC name is benzyl 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-9,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: benzyl 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-9,4'-piperidine]-1'-carboxylate
• PubChem CID: 54681966
• Molecular Formula: C30H30FN7O6
• Molecular Weight: 603.61 g/mol
• Exact Mass: 603.22
• IUPAC Name: benzyl 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-9,4'-piperidine]-1'-carboxylate
• SMILES: Cc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCOC21CCN(C(=O)OCc2ccccc2)CC1
• InChI: InChI=1S/C30H30FN7O6/c1-19-33-18-34-38(19)23-15-22(31)8-7-21(23)16-32-26(40)24-25(39)27(41)37-13-14-44-30(28(37)35-24)9-11-36(12-10-30)29(42)43-17-20-5-3-2-4-6-20/h2-8,15,18,39H,9-14,16-17H2,1H3,(H,32,40)
• InChIKey: TVGPMOGKXMHXNM-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 153.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.61
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of benzyl 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-9,4'-piperidine]-1'-carboxylate?

The IUPAC name of benzyl 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-9,4'-piperidine]-1'-carboxylate (CID 54681966) is benzyl 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-9,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for benzyl 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-9,4'-piperidine]-1'-carboxylate?

The canonical SMILES for benzyl 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-9,4'-piperidine]-1'-carboxylate is Cc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCOC21CCN(C(=O)OCc2ccccc2)CC1.

What is the InChIKey of benzyl 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-9,4'-piperidine]-1'-carboxylate?

The InChIKey is TVGPMOGKXMHXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O6/c1-19-33-18-34-38(19)23-15-22(31)8-7-21(23)16-32-26(40)24-25(39)27(41)37-13-14-44-30(28(37)35-24)9-11-36(12-10-30)29(42)43-17-20-5-3-2-4-6-20/h2-8,15,18,39H,9-14,16-17H2,1H3,(H,32,40).

What are the key properties of benzyl 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-9,4'-piperidine]-1'-carboxylate?

benzyl 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-9,4'-piperidine]-1'-carboxylate has a molecular weight of 603.61 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 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-9,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 54681966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).