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

C30H27ClFN5O2 — CID 178141922

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

1-[2-[2-[[4-[(5-chloro-2-fluorophenyl)methyl]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione (PubChem CID 178141922) has the molecular formula C30H27ClFN5O2 and a molecular weight of 544.03 g/mol. Its IUPAC name is 1-[2-[2-[[4-[(5-chloro-2-fluorophenyl)methyl]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-[(5-chloro-2-fluorophenyl)methyl]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 178141922
• Molecular Formula: C30H27ClFN5O2
• Molecular Weight: 544.03 g/mol
• Exact Mass: 543.18
• IUPAC Name: 1-[2-[2-[[4-[(5-chloro-2-fluorophenyl)methyl]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(Cc3cc(Cl)ccc3F)cc1)C2
• InChI: InChI=1S/C30H27ClFN5O2/c1-35-28(37-11-10-27(38)34-30(37)39)15-33-29(35)21-6-7-22-17-36(18-24(22)13-21)16-20-4-2-19(3-5-20)12-23-14-25(31)8-9-26(23)32/h2-9,13-15H,10-12,16-18H2,1H3,(H,34,38,39)
• InChIKey: YLDYWSBZQUMUGN-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.03
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[4-[(5-chloro-2-fluorophenyl)methyl]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-[(5-chloro-2-fluorophenyl)methyl]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione (CID 178141922) is 1-[2-[2-[[4-[(5-chloro-2-fluorophenyl)methyl]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-[(5-chloro-2-fluorophenyl)methyl]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-[(5-chloro-2-fluorophenyl)methyl]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(Cc3cc(Cl)ccc3F)cc1)C2.

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

The InChIKey is YLDYWSBZQUMUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN5O2/c1-35-28(37-11-10-27(38)34-30(37)39)15-33-29(35)21-6-7-22-17-36(18-24(22)13-21)16-20-4-2-19(3-5-20)12-23-14-25(31)8-9-26(23)32/h2-9,13-15H,10-12,16-18H2,1H3,(H,34,38,39).

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

1-[2-[2-[[4-[(5-chloro-2-fluorophenyl)methyl]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione has a molecular weight of 544.03 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[[4-[(5-chloro-2-fluorophenyl)methyl]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178141922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).