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

C30H27BrFN5O3 — CID 178142548

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

1-[2-[2-[[4-[(2-bromo-6-fluorophenyl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione (PubChem CID 178142548) has the molecular formula C30H27BrFN5O3 and a molecular weight of 604.48 g/mol. Its IUPAC name is 1-[2-[2-[[4-[(2-bromo-6-fluorophenyl)methoxy]phenyl]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-bromo-6-fluorophenyl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 178142548
• Molecular Formula: C30H27BrFN5O3
• Molecular Weight: 604.48 g/mol
• Exact Mass: 603.13
• IUPAC Name: 1-[2-[2-[[4-[(2-bromo-6-fluorophenyl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
• SMILES: Cn1c(N2CCC(=O)NC2=O)cnc1-c1ccc2c(c1)CN(Cc1ccc(OCc3c(F)cccc3Br)cc1)C2
• InChI: InChI=1S/C30H27BrFN5O3/c1-35-28(37-12-11-27(38)34-30(37)39)14-33-29(35)20-7-8-21-16-36(17-22(21)13-20)15-19-5-9-23(10-6-19)40-18-24-25(31)3-2-4-26(24)32/h2-10,13-14H,11-12,15-18H2,1H3,(H,34,38,39)
• InChIKey: KWGIOVMHSJIQIJ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.48
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[4-[(2-bromo-6-fluorophenyl)methoxy]phenyl]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-bromo-6-fluorophenyl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione (CID 178142548) is 1-[2-[2-[[4-[(2-bromo-6-fluorophenyl)methoxy]phenyl]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-bromo-6-fluorophenyl)methoxy]phenyl]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-bromo-6-fluorophenyl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione is Cn1c(N2CCC(=O)NC2=O)cnc1-c1ccc2c(c1)CN(Cc1ccc(OCc3c(F)cccc3Br)cc1)C2.

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

The InChIKey is KWGIOVMHSJIQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrFN5O3/c1-35-28(37-12-11-27(38)34-30(37)39)14-33-29(35)20-7-8-21-16-36(17-22(21)13-20)15-19-5-9-23(10-6-19)40-18-24-25(31)3-2-4-26(24)32/h2-10,13-14H,11-12,15-18H2,1H3,(H,34,38,39).

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

1-[2-[2-[[4-[(2-bromo-6-fluorophenyl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione has a molecular weight of 604.48 g/mol, XLogP of 5.53, 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-bromo-6-fluorophenyl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178142548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).