3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[3-(5-fluoro-2,6-dihydro-1,3-oxazin-3-yl)propanoyl]piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one

C29H35FN6O5 — CID 136965085

About 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[3-(5-fluoro-2,6-dihydro-1,3-oxazin-3-yl)propanoyl]piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[3-(5-fluoro-2,6-dihydro-1,3-oxazin-3-yl)propanoyl]piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 136965085) has the molecular formula C29H35FN6O5 and a molecular weight of 566.63 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[3-(5-fluoro-2,6-dihydro-1,3-oxazin-3-yl)propanoyl]piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[3-(5-fluoro-2,6-dihydro-1,3-oxazin-3-yl)propanoyl]piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
• PubChem CID: 136965085
• Molecular Formula: C29H35FN6O5
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.27
• IUPAC Name: 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[3-(5-fluoro-2,6-dihydro-1,3-oxazin-3-yl)propanoyl]piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
• SMILES: CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)CCN4C=C(F)COC4)CC3)cc2)c(O)cc1O
• InChI: InChI=1S/C29H35FN6O5/c1-19(2)23-13-24(26(38)14-25(23)37)28-31-32-29(40)36(28)22-5-3-20(4-6-22)15-33-9-11-35(12-10-33)27(39)7-8-34-16-21(30)17-41-18-34/h3-6,13-14,16,19,37-38H,7-12,15,17-18H2,1-2H3,(H,32,40)
• InChIKey: JIUAZILUFWWJKU-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 127.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[3-(5-fluoro-2,6-dihydro-1,3-oxazin-3-yl)propanoyl]piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one?

The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[3-(5-fluoro-2,6-dihydro-1,3-oxazin-3-yl)propanoyl]piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one (CID 136965085) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[3-(5-fluoro-2,6-dihydro-1,3-oxazin-3-yl)propanoyl]piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one.

What is the SMILES notation for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[3-(5-fluoro-2,6-dihydro-1,3-oxazin-3-yl)propanoyl]piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one?

The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[3-(5-fluoro-2,6-dihydro-1,3-oxazin-3-yl)propanoyl]piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)CCN4C=C(F)COC4)CC3)cc2)c(O)cc1O.

What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[3-(5-fluoro-2,6-dihydro-1,3-oxazin-3-yl)propanoyl]piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one?

The InChIKey is JIUAZILUFWWJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O5/c1-19(2)23-13-24(26(38)14-25(23)37)28-31-32-29(40)36(28)22-5-3-20(4-6-22)15-33-9-11-35(12-10-33)27(39)7-8-34-16-21(30)17-41-18-34/h3-6,13-14,16,19,37-38H,7-12,15,17-18H2,1-2H3,(H,32,40).

What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[3-(5-fluoro-2,6-dihydro-1,3-oxazin-3-yl)propanoyl]piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one?

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[3-(5-fluoro-2,6-dihydro-1,3-oxazin-3-yl)propanoyl]piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 566.63 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[3-(5-fluoro-2,6-dihydro-1,3-oxazin-3-yl)propanoyl]piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 136965085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).