4-[1,3-dihydroxy-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide

C30H26FN3O4 — CID 90885227

About 4-[1,3-dihydroxy-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide

4-[1,3-dihydroxy-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide (PubChem CID 90885227) has the molecular formula C30H26FN3O4 and a molecular weight of 511.55 g/mol. Its IUPAC name is 4-[1,3-dihydroxy-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide.

Molecular Properties

• Compound Name: 4-[1,3-dihydroxy-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide
• PubChem CID: 90885227
• Molecular Formula: C30H26FN3O4
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.19
• IUPAC Name: 4-[1,3-dihydroxy-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide
• SMILES: [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCCC(=O)Nc4ccc(F)cc4)CCC3(C)O2)c2ccccc12
• InChI: InChI=1S/C30H26FN3O4/c1-29-16-17-30(38-29,15-5-8-24(35)33-19-11-9-18(31)10-12-19)26-25(29)27(36)34(28(26)37)23-14-13-22(32-2)20-6-3-4-7-21(20)23/h3-4,6-7,9-14,36-37H,5,8,15-17H2,1H3,(H,33,35)
• InChIKey: DZITYQZRYLSDRX-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 88.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-dihydroxy-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide?

The IUPAC name of 4-[1,3-dihydroxy-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide (CID 90885227) is 4-[1,3-dihydroxy-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide.

What is the SMILES notation for 4-[1,3-dihydroxy-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide?

The canonical SMILES for 4-[1,3-dihydroxy-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide is [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCCC(=O)Nc4ccc(F)cc4)CCC3(C)O2)c2ccccc12.

What is the InChIKey of 4-[1,3-dihydroxy-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide?

The InChIKey is DZITYQZRYLSDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O4/c1-29-16-17-30(38-29,15-5-8-24(35)33-19-11-9-18(31)10-12-19)26-25(29)27(36)34(28(26)37)23-14-13-22(32-2)20-6-3-4-7-21(20)23/h3-4,6-7,9-14,36-37H,5,8,15-17H2,1H3,(H,33,35).

What are the key properties of 4-[1,3-dihydroxy-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide?

4-[1,3-dihydroxy-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide has a molecular weight of 511.55 g/mol, XLogP of 6.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,3-dihydroxy-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]-N-(4-fluorophenyl)butanamide is sourced from PubChem (CID 90885227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).