1-[2-[2-[[4-[(2-fluoro-6-methylphenyl)methoxy]-2-methylphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione

C32H32FN5O3 — CID 178141855

About 1-[2-[2-[[4-[(2-fluoro-6-methylphenyl)methoxy]-2-methylphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione

1-[2-[2-[[4-[(2-fluoro-6-methylphenyl)methoxy]-2-methylphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione (PubChem CID 178141855) has the molecular formula C32H32FN5O3 and a molecular weight of 553.64 g/mol. Its IUPAC name is 1-[2-[2-[[4-[(2-fluoro-6-methylphenyl)methoxy]-2-methylphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-[2-[[4-[(2-fluoro-6-methylphenyl)methoxy]-2-methylphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 178141855
• Molecular Formula: C32H32FN5O3
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.25
• IUPAC Name: 1-[2-[2-[[4-[(2-fluoro-6-methylphenyl)methoxy]-2-methylphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
• SMILES: Cc1cc(OCc2c(C)cccc2F)ccc1CN1Cc2ccc(-c3ncc(N4CCC(=O)NC4=O)n3C)cc2C1
• InChI: InChI=1S/C32H32FN5O3/c1-20-5-4-6-28(33)27(20)19-41-26-10-9-23(21(2)13-26)16-37-17-24-8-7-22(14-25(24)18-37)31-34-15-30(36(31)3)38-12-11-29(39)35-32(38)40/h4-10,13-15H,11-12,16-19H2,1-3H3,(H,35,39,40)
• InChIKey: JPPWWXREWXHWFJ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[4-[(2-fluoro-6-methylphenyl)methoxy]-2-methylphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[2-[2-[[4-[(2-fluoro-6-methylphenyl)methoxy]-2-methylphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione (CID 178141855) is 1-[2-[2-[[4-[(2-fluoro-6-methylphenyl)methoxy]-2-methylphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[2-[2-[[4-[(2-fluoro-6-methylphenyl)methoxy]-2-methylphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[2-[2-[[4-[(2-fluoro-6-methylphenyl)methoxy]-2-methylphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione is Cc1cc(OCc2c(C)cccc2F)ccc1CN1Cc2ccc(-c3ncc(N4CCC(=O)NC4=O)n3C)cc2C1.

What is the InChIKey of 1-[2-[2-[[4-[(2-fluoro-6-methylphenyl)methoxy]-2-methylphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?

The InChIKey is JPPWWXREWXHWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O3/c1-20-5-4-6-28(33)27(20)19-41-26-10-9-23(21(2)13-26)16-37-17-24-8-7-22(14-25(24)18-37)31-34-15-30(36(31)3)38-12-11-29(39)35-32(38)40/h4-10,13-15H,11-12,16-19H2,1-3H3,(H,35,39,40).

What are the key properties of 1-[2-[2-[[4-[(2-fluoro-6-methylphenyl)methoxy]-2-methylphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?

1-[2-[2-[[4-[(2-fluoro-6-methylphenyl)methoxy]-2-methylphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione has a molecular weight of 553.64 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[[4-[(2-fluoro-6-methylphenyl)methoxy]-2-methylphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178141855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).