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

C21H21FN6O5 — CID 54707859

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

N-[[4-fluoro-2-(triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide (PubChem CID 54707859) has the molecular formula C21H21FN6O5 and a molecular weight of 456.43 g/mol. Its IUPAC name is N-[[4-fluoro-2-(triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-fluoro-2-(triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
• PubChem CID: 54707859
• Molecular Formula: C21H21FN6O5
• Molecular Weight: 456.43 g/mol
• Exact Mass: 456.16
• IUPAC Name: N-[[4-fluoro-2-(triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
• SMILES: O=C(NCc1ccc(F)cc1-n1ccnn1)c1nc2n(c(=O)c1O)CCOC21CCOCC1
• InChI: InChI=1S/C21H21FN6O5/c22-14-2-1-13(15(11-14)28-6-5-24-26-28)12-23-18(30)16-17(29)19(31)27-7-10-33-21(20(27)25-16)3-8-32-9-4-21/h1-2,5-6,11,29H,3-4,7-10,12H2,(H,23,30)
• InChIKey: SETAAYZTCATWMJ-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 133.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.43
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[[4-fluoro-2-(triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide (CID 54707859) is N-[[4-fluoro-2-(triazol-1-yl)phenyl]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-[[4-fluoro-2-(triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide?

The canonical SMILES for N-[[4-fluoro-2-(triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide is O=C(NCc1ccc(F)cc1-n1ccnn1)c1nc2n(c(=O)c1O)CCOC21CCOCC1.

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

The InChIKey is SETAAYZTCATWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O5/c22-14-2-1-13(15(11-14)28-6-5-24-26-28)12-23-18(30)16-17(29)19(31)27-7-10-33-21(20(27)25-16)3-8-32-9-4-21/h1-2,5-6,11,29H,3-4,7-10,12H2,(H,23,30).

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

N-[[4-fluoro-2-(triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide has a molecular weight of 456.43 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-fluoro-2-(triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide is sourced from PubChem (CID 54707859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).