3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-(5-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazol-2-one

C25H19F3N6O4 — CID 155730062

About 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-(5-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazol-2-one

3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-(5-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazol-2-one (PubChem CID 155730062) has the molecular formula C25H19F3N6O4 and a molecular weight of 524.46 g/mol. Its IUPAC name is 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-(5-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-(5-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazol-2-one
• PubChem CID: 155730062
• Molecular Formula: C25H19F3N6O4
• Molecular Weight: 524.46 g/mol
• Exact Mass: 524.14
• IUPAC Name: 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-(5-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazol-2-one
• SMILES: O=c1oc2cc(-c3cncc(N4CCOCC4)c3)c(F)cc2n1Cc1ccc(-c2nnc(C(F)F)o2)cn1
• InChI: InChI=1S/C25H19F3N6O4/c26-19-9-20-21(8-18(19)15-7-17(12-29-10-15)33-3-5-36-6-4-33)37-25(35)34(20)13-16-2-1-14(11-30-16)23-31-32-24(38-23)22(27)28/h1-2,7-12,22H,3-6,13H2
• InChIKey: UMGBSKMZIHSYCU-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 112.31 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.46
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-(5-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazol-2-one?

The IUPAC name of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-(5-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazol-2-one (CID 155730062) is 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-(5-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-(5-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazol-2-one?

The canonical SMILES for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-(5-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazol-2-one is O=c1oc2cc(-c3cncc(N4CCOCC4)c3)c(F)cc2n1Cc1ccc(-c2nnc(C(F)F)o2)cn1.

What is the InChIKey of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-(5-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazol-2-one?

The InChIKey is UMGBSKMZIHSYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O4/c26-19-9-20-21(8-18(19)15-7-17(12-29-10-15)33-3-5-36-6-4-33)37-25(35)34(20)13-16-2-1-14(11-30-16)23-31-32-24(38-23)22(27)28/h1-2,7-12,22H,3-6,13H2.

What are the key properties of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-(5-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazol-2-one?

3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-(5-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazol-2-one has a molecular weight of 524.46 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-(5-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 155730062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).