N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide

C23H27FN4O7S — CID 54706922

About N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide

N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide (PubChem CID 54706922) has the molecular formula C23H27FN4O7S and a molecular weight of 522.56 g/mol. Its IUPAC name is N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
• PubChem CID: 54706922
• Molecular Formula: C23H27FN4O7S
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.16
• IUPAC Name: N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
• SMILES: O=C(NCc1ccc(F)cc1N1CCCCS1(=O)=O)c1nc2n(c(=O)c1O)CCOC21CCOCC1
• InChI: InChI=1S/C23H27FN4O7S/c24-16-4-3-15(17(13-16)28-7-1-2-12-36(28,32)33)14-25-20(30)18-19(29)21(31)27-8-11-35-23(22(27)26-18)5-9-34-10-6-23/h3-4,13,29H,1-2,5-12,14H2,(H,25,30)
• InChIKey: QCOFUABBVCEDEU-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 140.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide?

The IUPAC name of N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide (CID 54706922) is N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide.

What is the SMILES notation for N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide?

The canonical SMILES for N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide is O=C(NCc1ccc(F)cc1N1CCCCS1(=O)=O)c1nc2n(c(=O)c1O)CCOC21CCOCC1.

What is the InChIKey of N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide?

The InChIKey is QCOFUABBVCEDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O7S/c24-16-4-3-15(17(13-16)28-7-1-2-12-36(28,32)33)14-25-20(30)18-19(29)21(31)27-8-11-35-23(22(27)26-18)5-9-34-10-6-23/h3-4,13,29H,1-2,5-12,14H2,(H,25,30).

What are the key properties of N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide?

N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide has a molecular weight of 522.56 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide is sourced from PubChem (CID 54706922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).