N-[[4-fluoro-2-(4-methyl-5-oxo-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'-oxane]-2-carboxamide

C23H25FN6O6 — CID 54705118

About N-[[4-fluoro-2-(4-methyl-5-oxo-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'-oxane]-2-carboxamide

N-[[4-fluoro-2-(4-methyl-5-oxo-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'-oxane]-2-carboxamide (PubChem CID 54705118) has the molecular formula C23H25FN6O6 and a molecular weight of 500.49 g/mol. Its IUPAC name is N-[[4-fluoro-2-(4-methyl-5-oxo-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'-oxane]-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-fluoro-2-(4-methyl-5-oxo-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'-oxane]-2-carboxamide
• PubChem CID: 54705118
• Molecular Formula: C23H25FN6O6
• Molecular Weight: 500.49 g/mol
• Exact Mass: 500.18
• IUPAC Name: N-[[4-fluoro-2-(4-methyl-5-oxo-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'-oxane]-2-carboxamide
• SMILES: Cn1cnn(-c2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCOCC32CCOCC2)c1=O
• InChI: InChI=1S/C23H25FN6O6/c1-28-13-26-30(22(28)34)16-10-15(24)3-2-14(16)11-25-19(32)17-18(31)20(33)29-6-9-36-12-23(21(29)27-17)4-7-35-8-5-23/h2-3,10,13,31H,4-9,11-12H2,1H3,(H,25,32)
• InChIKey: AMDKENRIUXRIIG-UHFFFAOYSA-N
• XLogP: -0.02
• TPSA: 142.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.49
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(4-methyl-5-oxo-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'-oxane]-2-carboxamide?

The IUPAC name of N-[[4-fluoro-2-(4-methyl-5-oxo-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'-oxane]-2-carboxamide (CID 54705118) is N-[[4-fluoro-2-(4-methyl-5-oxo-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'-oxane]-2-carboxamide.

What is the SMILES notation for N-[[4-fluoro-2-(4-methyl-5-oxo-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'-oxane]-2-carboxamide?

The canonical SMILES for N-[[4-fluoro-2-(4-methyl-5-oxo-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'-oxane]-2-carboxamide is Cn1cnn(-c2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCOCC32CCOCC2)c1=O.

What is the InChIKey of N-[[4-fluoro-2-(4-methyl-5-oxo-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'-oxane]-2-carboxamide?

The InChIKey is AMDKENRIUXRIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O6/c1-28-13-26-30(22(28)34)16-10-15(24)3-2-14(16)11-25-19(32)17-18(31)20(33)29-6-9-36-12-23(21(29)27-17)4-7-35-8-5-23/h2-3,10,13,31H,4-9,11-12H2,1H3,(H,25,32).

What are the key properties of N-[[4-fluoro-2-(4-methyl-5-oxo-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'-oxane]-2-carboxamide?

N-[[4-fluoro-2-(4-methyl-5-oxo-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'-oxane]-2-carboxamide has a molecular weight of 500.49 g/mol, XLogP of -0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-fluoro-2-(4-methyl-5-oxo-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'-oxane]-2-carboxamide is sourced from PubChem (CID 54705118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).