1-(4-chloro-2,6-dimethylphenyl)-5-[5-(2,4-difluorophenyl)-2-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazol-4-yl]pyridin-2-one

C31H24ClF2N3O2 — CID 68688110

About 1-(4-chloro-2,6-dimethylphenyl)-5-[5-(2,4-difluorophenyl)-2-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazol-4-yl]pyridin-2-one

1-(4-chloro-2,6-dimethylphenyl)-5-[5-(2,4-difluorophenyl)-2-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazol-4-yl]pyridin-2-one (PubChem CID 68688110) has the molecular formula C31H24ClF2N3O2 and a molecular weight of 544.00 g/mol. Its IUPAC name is 1-(4-chloro-2,6-dimethylphenyl)-5-[5-(2,4-difluorophenyl)-2-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazol-4-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-(4-chloro-2,6-dimethylphenyl)-5-[5-(2,4-difluorophenyl)-2-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazol-4-yl]pyridin-2-one
• PubChem CID: 68688110
• Molecular Formula: C31H24ClF2N3O2
• Molecular Weight: 544.00 g/mol
• Exact Mass: 543.15
• IUPAC Name: 1-(4-chloro-2,6-dimethylphenyl)-5-[5-(2,4-difluorophenyl)-2-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazol-4-yl]pyridin-2-one
• SMILES: Cc1cc(Cl)cc(C)c1-n1cc(-c2nc([C@H]3Cc4ccccc4CN3)oc2-c2ccc(F)cc2F)ccc1=O
• InChI: InChI=1S/C31H24ClF2N3O2/c1-17-11-22(32)12-18(2)29(17)37-16-21(7-10-27(37)38)28-30(24-9-8-23(33)14-25(24)34)39-31(36-28)26-13-19-5-3-4-6-20(19)15-35-26/h3-12,14,16,26,35H,13,15H2,1-2H3/t26-/m1/s1
• InChIKey: BYWRQSUBMWHVDY-AREMUKBSSA-N
• XLogP: 7.09
• TPSA: 60.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.00
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,6-dimethylphenyl)-5-[5-(2,4-difluorophenyl)-2-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazol-4-yl]pyridin-2-one?

The IUPAC name of 1-(4-chloro-2,6-dimethylphenyl)-5-[5-(2,4-difluorophenyl)-2-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazol-4-yl]pyridin-2-one (CID 68688110) is 1-(4-chloro-2,6-dimethylphenyl)-5-[5-(2,4-difluorophenyl)-2-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazol-4-yl]pyridin-2-one.

What is the SMILES notation for 1-(4-chloro-2,6-dimethylphenyl)-5-[5-(2,4-difluorophenyl)-2-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazol-4-yl]pyridin-2-one?

The canonical SMILES for 1-(4-chloro-2,6-dimethylphenyl)-5-[5-(2,4-difluorophenyl)-2-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazol-4-yl]pyridin-2-one is Cc1cc(Cl)cc(C)c1-n1cc(-c2nc([C@H]3Cc4ccccc4CN3)oc2-c2ccc(F)cc2F)ccc1=O.

What is the InChIKey of 1-(4-chloro-2,6-dimethylphenyl)-5-[5-(2,4-difluorophenyl)-2-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazol-4-yl]pyridin-2-one?

The InChIKey is BYWRQSUBMWHVDY-AREMUKBSSA-N. The full InChI is InChI=1S/C31H24ClF2N3O2/c1-17-11-22(32)12-18(2)29(17)37-16-21(7-10-27(37)38)28-30(24-9-8-23(33)14-25(24)34)39-31(36-28)26-13-19-5-3-4-6-20(19)15-35-26/h3-12,14,16,26,35H,13,15H2,1-2H3/t26-/m1/s1.

What are the key properties of 1-(4-chloro-2,6-dimethylphenyl)-5-[5-(2,4-difluorophenyl)-2-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazol-4-yl]pyridin-2-one?

1-(4-chloro-2,6-dimethylphenyl)-5-[5-(2,4-difluorophenyl)-2-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazol-4-yl]pyridin-2-one has a molecular weight of 544.00 g/mol, XLogP of 7.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-2,6-dimethylphenyl)-5-[5-(2,4-difluorophenyl)-2-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazol-4-yl]pyridin-2-one is sourced from PubChem (CID 68688110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).