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

C31H28ClF2N5O3 — CID 178141182

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

1-[2-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-5-fluoro-2-methylphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione (PubChem CID 178141182) has the molecular formula C31H28ClF2N5O3 and a molecular weight of 592.05 g/mol. Its IUPAC name is 1-[2-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-5-fluoro-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-chloro-6-fluorophenyl)methoxy]-5-fluoro-2-methylphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 178141182
• Molecular Formula: C31H28ClF2N5O3
• Molecular Weight: 592.05 g/mol
• Exact Mass: 591.18
• IUPAC Name: 1-[2-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-5-fluoro-2-methylphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
• SMILES: Cc1cc(OCc2c(F)cccc2Cl)c(F)cc1CN1Cc2ccc(-c3ncc(N4CCC(=O)NC4=O)n3C)cc2C1
• InChI: InChI=1S/C31H28ClF2N5O3/c1-18-10-27(42-17-23-24(32)4-3-5-25(23)33)26(34)12-21(18)15-38-14-20-7-6-19(11-22(20)16-38)30-35-13-29(37(30)2)39-9-8-28(40)36-31(39)41/h3-7,10-13H,8-9,14-17H2,1-2H3,(H,36,40,41)
• InChIKey: FEJUYNKZGVIKGS-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.05
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-5-fluoro-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-chloro-6-fluorophenyl)methoxy]-5-fluoro-2-methylphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione (CID 178141182) is 1-[2-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-5-fluoro-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-chloro-6-fluorophenyl)methoxy]-5-fluoro-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-chloro-6-fluorophenyl)methoxy]-5-fluoro-2-methylphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione is Cc1cc(OCc2c(F)cccc2Cl)c(F)cc1CN1Cc2ccc(-c3ncc(N4CCC(=O)NC4=O)n3C)cc2C1.

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

The InChIKey is FEJUYNKZGVIKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF2N5O3/c1-18-10-27(42-17-23-24(32)4-3-5-25(23)33)26(34)12-21(18)15-38-14-20-7-6-19(11-22(20)16-38)30-35-13-29(37(30)2)39-9-8-28(40)36-31(39)41/h3-7,10-13H,8-9,14-17H2,1-2H3,(H,36,40,41).

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

1-[2-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-5-fluoro-2-methylphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione has a molecular weight of 592.05 g/mol, XLogP of 5.87, 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-chloro-6-fluorophenyl)methoxy]-5-fluoro-2-methylphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178141182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).