3-[2-fluoro-6-[[(1R)-1-[2-(2-fluoro-4-methylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one

C28H23F2N3O4 — CID 174170904

About 3-[2-fluoro-6-[[(1R)-1-[2-(2-fluoro-4-methylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-fluoro-6-[[(1R)-1-[2-(2-fluoro-4-methylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 174170904) has the molecular formula C28H23F2N3O4 and a molecular weight of 503.51 g/mol. Its IUPAC name is 3-[2-fluoro-6-[[(1R)-1-[2-(2-fluoro-4-methylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-fluoro-6-[[(1R)-1-[2-(2-fluoro-4-methylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 174170904
• Molecular Formula: C28H23F2N3O4
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.17
• IUPAC Name: 3-[2-fluoro-6-[[(1R)-1-[2-(2-fluoro-4-methylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1ccc(-c2oc3c([C@@H](C)Nc4cccc(F)c4-c4noc(=O)[nH]4)cc(C)cc3c(=O)c2C)c(F)c1
• InChI: InChI=1S/C28H23F2N3O4/c1-13-8-9-17(21(30)12-13)25-15(3)24(34)19-11-14(2)10-18(26(19)36-25)16(4)31-22-7-5-6-20(29)23(22)27-32-28(35)37-33-27/h5-12,16,31H,1-4H3,(H,32,33,35)/t16-/m1/s1
• InChIKey: UBVQCRDDHLTKRT-MRXNPFEDSA-N
• XLogP: 6.18
• TPSA: 101.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-6-[[(1R)-1-[2-(2-fluoro-4-methylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[2-fluoro-6-[[(1R)-1-[2-(2-fluoro-4-methylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 174170904) is 3-[2-fluoro-6-[[(1R)-1-[2-(2-fluoro-4-methylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[2-fluoro-6-[[(1R)-1-[2-(2-fluoro-4-methylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[2-fluoro-6-[[(1R)-1-[2-(2-fluoro-4-methylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one is Cc1ccc(-c2oc3c([C@@H](C)Nc4cccc(F)c4-c4noc(=O)[nH]4)cc(C)cc3c(=O)c2C)c(F)c1.

What is the InChIKey of 3-[2-fluoro-6-[[(1R)-1-[2-(2-fluoro-4-methylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is UBVQCRDDHLTKRT-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H23F2N3O4/c1-13-8-9-17(21(30)12-13)25-15(3)24(34)19-11-14(2)10-18(26(19)36-25)16(4)31-22-7-5-6-20(29)23(22)27-32-28(35)37-33-27/h5-12,16,31H,1-4H3,(H,32,33,35)/t16-/m1/s1.

What are the key properties of 3-[2-fluoro-6-[[(1R)-1-[2-(2-fluoro-4-methylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one?

3-[2-fluoro-6-[[(1R)-1-[2-(2-fluoro-4-methylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 503.51 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-6-[[(1R)-1-[2-(2-fluoro-4-methylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 174170904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).