2-[2-[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid

C31H28F3N3O4 — CID 134332581

About 2-[2-[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid

2-[2-[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid (PubChem CID 134332581) has the molecular formula C31H28F3N3O4 and a molecular weight of 563.58 g/mol. Its IUPAC name is 2-[2-[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid
• PubChem CID: 134332581
• Molecular Formula: C31H28F3N3O4
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.20
• IUPAC Name: 2-[2-[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid
• SMILES: Cc1c(-c2c(C)c3c(c(C)c2CC(=O)O)CN(c2nnc(Cc4ccc(F)c(F)c4)o2)C3)cc(F)c2c1CCCO2
• InChI: InChI=1S/C31H28F3N3O4/c1-15-19-5-4-8-40-30(19)26(34)11-20(15)29-17(3)23-14-37(13-22(23)16(2)21(29)12-28(38)39)31-36-35-27(41-31)10-18-6-7-24(32)25(33)9-18/h6-7,9,11H,4-5,8,10,12-14H2,1-3H3,(H,38,39)
• InChIKey: JFZBIZLWYNTQOL-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid?

The IUPAC name of 2-[2-[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid (CID 134332581) is 2-[2-[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid?

The canonical SMILES for 2-[2-[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid is Cc1c(-c2c(C)c3c(c(C)c2CC(=O)O)CN(c2nnc(Cc4ccc(F)c(F)c4)o2)C3)cc(F)c2c1CCCO2.

What is the InChIKey of 2-[2-[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid?

The InChIKey is JFZBIZLWYNTQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O4/c1-15-19-5-4-8-40-30(19)26(34)11-20(15)29-17(3)23-14-37(13-22(23)16(2)21(29)12-28(38)39)31-36-35-27(41-31)10-18-6-7-24(32)25(33)9-18/h6-7,9,11H,4-5,8,10,12-14H2,1-3H3,(H,38,39).

What are the key properties of 2-[2-[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid?

2-[2-[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid has a molecular weight of 563.58 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid is sourced from PubChem (CID 134332581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).