3-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-1H-pyridazin-6-one

C17H15F3N4O3 — CID 58118862

About 3-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-1H-pyridazin-6-one

3-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-1H-pyridazin-6-one (PubChem CID 58118862) has the molecular formula C17H15F3N4O3 and a molecular weight of 380.33 g/mol. Its IUPAC name is 3-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-1H-pyridazin-6-one
• PubChem CID: 58118862
• Molecular Formula: C17H15F3N4O3
• Molecular Weight: 380.33 g/mol
• Exact Mass: 380.11
• IUPAC Name: 3-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-1H-pyridazin-6-one
• SMILES: NC1=N[C@@](c2cc(CC(=O)c3ccc(=O)[nH]n3)ccc2F)(C(F)F)COC1
• InChI: InChI=1S/C17H15F3N4O3/c18-11-2-1-9(6-13(25)12-3-4-15(26)24-23-12)5-10(11)17(16(19)20)8-27-7-14(21)22-17/h1-5,16H,6-8H2,(H2,21,22)(H,24,26)/t17-/m0/s1
• InChIKey: LEWUBUUEGTWXHG-KRWDZBQOSA-N
• XLogP: 1.18
• TPSA: 110.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.33
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-1H-pyridazin-6-one?

The IUPAC name of 3-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-1H-pyridazin-6-one (CID 58118862) is 3-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-1H-pyridazin-6-one.

What is the SMILES notation for 3-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-1H-pyridazin-6-one?

The canonical SMILES for 3-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-1H-pyridazin-6-one is NC1=N[C@@](c2cc(CC(=O)c3ccc(=O)[nH]n3)ccc2F)(C(F)F)COC1.

What is the InChIKey of 3-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-1H-pyridazin-6-one?

The InChIKey is LEWUBUUEGTWXHG-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H15F3N4O3/c18-11-2-1-9(6-13(25)12-3-4-15(26)24-23-12)5-10(11)17(16(19)20)8-27-7-14(21)22-17/h1-5,16H,6-8H2,(H2,21,22)(H,24,26)/t17-/m0/s1.

What are the key properties of 3-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-1H-pyridazin-6-one?

3-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-1H-pyridazin-6-one has a molecular weight of 380.33 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-1H-pyridazin-6-one is sourced from PubChem (CID 58118862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).