methyl 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

C25H28FN7O6 — CID 54681940

About methyl 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

methyl 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 54681940) has the molecular formula C25H28FN7O6 and a molecular weight of 541.54 g/mol. Its IUPAC name is methyl 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: methyl 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: 54681940
• Molecular Formula: C25H28FN7O6
• Molecular Weight: 541.54 g/mol
• Exact Mass: 541.21
• IUPAC Name: methyl 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: COC(=O)N1CCC2(CC1)COCCn1c2nc(C(=O)NCc2ccc(F)cc2-n2ncnc2C)c(O)c1=O
• InChI: InChI=1S/C25H28FN7O6/c1-15-28-14-29-33(15)18-11-17(26)4-3-16(18)12-27-21(35)19-20(34)22(36)32-9-10-39-13-25(23(32)30-19)5-7-31(8-6-25)24(37)38-2/h3-4,11,14,34H,5-10,12-13H2,1-2H3,(H,27,35)
• InChIKey: WYWDJVLHOKTLIC-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 153.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.54
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 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 54681940) is methyl 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 methyl 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 methyl 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 COC(=O)N1CCC2(CC1)COCCn1c2nc(C(=O)NCc2ccc(F)cc2-n2ncnc2C)c(O)c1=O.

What is the InChIKey of methyl 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 WYWDJVLHOKTLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O6/c1-15-28-14-29-33(15)18-11-17(26)4-3-16(18)12-27-21(35)19-20(34)22(36)32-9-10-39-13-25(23(32)30-19)5-7-31(8-6-25)24(37)38-2/h3-4,11,14,34H,5-10,12-13H2,1-2H3,(H,27,35).

What are the key properties of methyl 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?

methyl 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 541.54 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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 54681940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).