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

C25H28FN7O5 — CID 54681937

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

1'-acetyl-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide (PubChem CID 54681937) has the molecular formula C25H28FN7O5 and a molecular weight of 525.54 g/mol. Its IUPAC name is 1'-acetyl-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide.

Molecular Properties

• Compound Name: 1'-acetyl-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide
• PubChem CID: 54681937
• Molecular Formula: C25H28FN7O5
• Molecular Weight: 525.54 g/mol
• Exact Mass: 525.21
• IUPAC Name: 1'-acetyl-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide
• SMILES: CC(=O)N1CCC2(CC1)COCCn1c2nc(C(=O)NCc2ccc(F)cc2-n2ncnc2C)c(O)c1=O
• InChI: InChI=1S/C25H28FN7O5/c1-15-28-14-29-33(15)19-11-18(26)4-3-17(19)12-27-22(36)20-21(35)23(37)32-9-10-38-13-25(24(32)30-20)5-7-31(8-6-25)16(2)34/h3-4,11,14,35H,5-10,12-13H2,1-2H3,(H,27,36)
• InChIKey: JSKRCTRYZJIDMN-UHFFFAOYSA-N
• XLogP: 0.82
• TPSA: 144.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.54
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide?

The IUPAC name of 1'-acetyl-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide (CID 54681937) is 1'-acetyl-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide.

What is the SMILES notation for 1'-acetyl-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide?

The canonical SMILES for 1'-acetyl-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide is CC(=O)N1CCC2(CC1)COCCn1c2nc(C(=O)NCc2ccc(F)cc2-n2ncnc2C)c(O)c1=O.

What is the InChIKey of 1'-acetyl-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide?

The InChIKey is JSKRCTRYZJIDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O5/c1-15-28-14-29-33(15)19-11-18(26)4-3-17(19)12-27-22(36)20-21(35)23(37)32-9-10-38-13-25(24(32)30-20)5-7-31(8-6-25)16(2)34/h3-4,11,14,35H,5-10,12-13H2,1-2H3,(H,27,36).

What are the key properties of 1'-acetyl-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide?

1'-acetyl-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide has a molecular weight of 525.54 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-acetyl-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 54681937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).