1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-oxaspiro[3.5]nonan-7-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one

C33H37F2N3O4 — CID 167679271

About 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-oxaspiro[3.5]nonan-7-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one

1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-oxaspiro[3.5]nonan-7-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one (PubChem CID 167679271) has the molecular formula C33H37F2N3O4 and a molecular weight of 577.67 g/mol. Its IUPAC name is 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-oxaspiro[3.5]nonan-7-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one.

Molecular Properties

• Compound Name: 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-oxaspiro[3.5]nonan-7-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one
• PubChem CID: 167679271
• Molecular Formula: C33H37F2N3O4
• Molecular Weight: 577.67 g/mol
• Exact Mass: 577.28
• IUPAC Name: 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-oxaspiro[3.5]nonan-7-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one
• SMILES: CC(C)(CC(=O)CC1(CC(=O)c2cc(-c3ccc(F)cc3F)on2)CN(C2CCC3(CC2)COC3)C1)c1ccccn1
• InChI: InChI=1S/C33H37F2N3O4/c1-31(2,30-5-3-4-12-36-30)15-24(39)16-33(18-38(19-33)23-8-10-32(11-9-23)20-41-21-32)17-28(40)27-14-29(42-37-27)25-7-6-22(34)13-26(25)35/h3-7,12-14,23H,8-11,15-21H2,1-2H3
• InChIKey: VGWSPLJLINZGOF-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 85.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.67
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-oxaspiro[3.5]nonan-7-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one?

The IUPAC name of 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-oxaspiro[3.5]nonan-7-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one (CID 167679271) is 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-oxaspiro[3.5]nonan-7-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one.

What is the SMILES notation for 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-oxaspiro[3.5]nonan-7-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one?

The canonical SMILES for 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-oxaspiro[3.5]nonan-7-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one is CC(C)(CC(=O)CC1(CC(=O)c2cc(-c3ccc(F)cc3F)on2)CN(C2CCC3(CC2)COC3)C1)c1ccccn1.

What is the InChIKey of 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-oxaspiro[3.5]nonan-7-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one?

The InChIKey is VGWSPLJLINZGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2N3O4/c1-31(2,30-5-3-4-12-36-30)15-24(39)16-33(18-38(19-33)23-8-10-32(11-9-23)20-41-21-32)17-28(40)27-14-29(42-37-27)25-7-6-22(34)13-26(25)35/h3-7,12-14,23H,8-11,15-21H2,1-2H3.

What are the key properties of 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-oxaspiro[3.5]nonan-7-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one?

1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-oxaspiro[3.5]nonan-7-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one has a molecular weight of 577.67 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-oxaspiro[3.5]nonan-7-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one is sourced from PubChem (CID 167679271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).