benzyl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate

C31H32FN7O6 — CID 54681923

About benzyl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate

benzyl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate (PubChem CID 54681923) has the molecular formula C31H32FN7O6 and a molecular weight of 617.64 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[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-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[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate
• PubChem CID: 54681923
• Molecular Formula: C31H32FN7O6
• Molecular Weight: 617.64 g/mol
• Exact Mass: 617.24
• IUPAC Name: benzyl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate
• SMILES: Cc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCOCC21CCN(C(=O)OCc2ccccc2)CC1
• InChI: InChI=1S/C31H32FN7O6/c1-20-34-19-35-39(20)24-15-23(32)8-7-22(24)16-33-27(41)25-26(40)28(42)38-13-14-44-18-31(29(38)36-25)9-11-37(12-10-31)30(43)45-17-21-5-3-2-4-6-21/h2-8,15,19,40H,9-14,16-18H2,1H3,(H,33,41)
• InChIKey: SARCBTMHSJBTQA-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 153.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.64
LogP ≤ 5	2.61
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[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-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[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate (CID 54681923) is benzyl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-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[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-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[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate is Cc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCOCC21CCN(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[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate?

The InChIKey is SARCBTMHSJBTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O6/c1-20-34-19-35-39(20)24-15-23(32)8-7-22(24)16-33-27(41)25-26(40)28(42)38-13-14-44-18-31(29(38)36-25)9-11-37(12-10-31)30(43)45-17-21-5-3-2-4-6-21/h2-8,15,19,40H,9-14,16-18H2,1H3,(H,33,41).

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[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate?

benzyl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate has a molecular weight of 617.64 g/mol, XLogP of 2.61, 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[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 54681923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).