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

C30H27ClFN5O3 — CID 178142465

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

1-[2-[2-[[4-[(2-chloro-6-fluorophenyl)methyl]-2-hydroxyphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione (PubChem CID 178142465) has the molecular formula C30H27ClFN5O3 and a molecular weight of 560.03 g/mol. Its IUPAC name is 1-[2-[2-[[4-[(2-chloro-6-fluorophenyl)methyl]-2-hydroxyphenyl]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)methyl]-2-hydroxyphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 178142465
• Molecular Formula: C30H27ClFN5O3
• Molecular Weight: 560.03 g/mol
• Exact Mass: 559.18
• IUPAC Name: 1-[2-[2-[[4-[(2-chloro-6-fluorophenyl)methyl]-2-hydroxyphenyl]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(Cc3c(F)cccc3Cl)cc1O)C2
• InChI: InChI=1S/C30H27ClFN5O3/c1-35-28(37-10-9-27(39)34-30(37)40)14-33-29(35)19-7-8-20-15-36(17-22(20)13-19)16-21-6-5-18(12-26(21)38)11-23-24(31)3-2-4-25(23)32/h2-8,12-14,38H,9-11,15-17H2,1H3,(H,34,39,40)
• InChIKey: ZPFVQZTXHNMIAL-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.03
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[4-[(2-chloro-6-fluorophenyl)methyl]-2-hydroxyphenyl]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)methyl]-2-hydroxyphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione (CID 178142465) is 1-[2-[2-[[4-[(2-chloro-6-fluorophenyl)methyl]-2-hydroxyphenyl]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)methyl]-2-hydroxyphenyl]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)methyl]-2-hydroxyphenyl]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(Cc3c(F)cccc3Cl)cc1O)C2.

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

The InChIKey is ZPFVQZTXHNMIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN5O3/c1-35-28(37-10-9-27(39)34-30(37)40)14-33-29(35)19-7-8-20-15-36(17-22(20)13-19)16-21-6-5-18(12-26(21)38)11-23-24(31)3-2-4-25(23)32/h2-8,12-14,38H,9-11,15-17H2,1H3,(H,34,39,40).

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

1-[2-[2-[[4-[(2-chloro-6-fluorophenyl)methyl]-2-hydroxyphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione has a molecular weight of 560.03 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 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)methyl]-2-hydroxyphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178142465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).