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

C30H26FN3O4 — CID 90715296

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

N-[2-[1,3-dihydroxy-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl]-4-fluoro-N-methylbenzamide (PubChem CID 90715296) has the molecular formula C30H26FN3O4 and a molecular weight of 511.55 g/mol. Its IUPAC name is N-[2-[1,3-dihydroxy-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl]-4-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-[1,3-dihydroxy-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl]-4-fluoro-N-methylbenzamide
• PubChem CID: 90715296
• Molecular Formula: C30H26FN3O4
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.19
• IUPAC Name: N-[2-[1,3-dihydroxy-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl]-4-fluoro-N-methylbenzamide
• SMILES: [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCN(C)C(=O)c4ccc(F)cc4)CCC3(C)O2)c2ccccc12
• InChI: InChI=1S/C30H26FN3O4/c1-29-14-15-30(38-29,16-17-33(3)26(35)18-8-10-19(31)11-9-18)25-24(29)27(36)34(28(25)37)23-13-12-22(32-2)20-6-4-5-7-21(20)23/h4-13,36-37H,14-17H2,1,3H3
• InChIKey: FZSJLPIYRGWESQ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
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 N-[2-[1,3-dihydroxy-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl]-4-fluoro-N-methylbenzamide?

The IUPAC name of N-[2-[1,3-dihydroxy-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl]-4-fluoro-N-methylbenzamide (CID 90715296) is N-[2-[1,3-dihydroxy-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl]-4-fluoro-N-methylbenzamide.

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

The canonical SMILES for N-[2-[1,3-dihydroxy-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl]-4-fluoro-N-methylbenzamide is [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCN(C)C(=O)c4ccc(F)cc4)CCC3(C)O2)c2ccccc12.

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

The InChIKey is FZSJLPIYRGWESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O4/c1-29-14-15-30(38-29,16-17-33(3)26(35)18-8-10-19(31)11-9-18)25-24(29)27(36)34(28(25)37)23-13-12-22(32-2)20-6-4-5-7-21(20)23/h4-13,36-37H,14-17H2,1,3H3.

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

N-[2-[1,3-dihydroxy-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl]-4-fluoro-N-methylbenzamide has a molecular weight of 511.55 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-dihydroxy-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl]-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 90715296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).