methyl N-[6-[2-(3-bromo-2,5-difluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

C23H15BrF2N4O4 — CID 91597457

About methyl N-[6-[2-(3-bromo-2,5-difluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[2-(3-bromo-2,5-difluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 91597457) has the molecular formula C23H15BrF2N4O4 and a molecular weight of 529.30 g/mol. Its IUPAC name is methyl N-[6-[2-(3-bromo-2,5-difluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[6-[2-(3-bromo-2,5-difluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
• PubChem CID: 91597457
• Molecular Formula: C23H15BrF2N4O4
• Molecular Weight: 529.30 g/mol
• Exact Mass: 528.02
• IUPAC Name: methyl N-[6-[2-(3-bromo-2,5-difluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
• SMILES: COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cc(F)cc(Br)c3F)cc2[nH]1
• InChI: InChI=1S/C23H15BrF2N4O4/c1-34-22(32)29-21-27-16-7-6-11(8-17(16)28-21)23(33)14-5-3-2-4-13(14)20(31)30(23)18-10-12(25)9-15(24)19(18)26/h2-10,33H,1H3,(H2,27,28,29,32)
• InChIKey: HPCXKUQTWBZROF-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 107.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.30
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[2-(3-bromo-2,5-difluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?

The IUPAC name of methyl N-[6-[2-(3-bromo-2,5-difluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 91597457) is methyl N-[6-[2-(3-bromo-2,5-difluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

What is the SMILES notation for methyl N-[6-[2-(3-bromo-2,5-difluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?

The canonical SMILES for methyl N-[6-[2-(3-bromo-2,5-difluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cc(F)cc(Br)c3F)cc2[nH]1.

What is the InChIKey of methyl N-[6-[2-(3-bromo-2,5-difluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?

The InChIKey is HPCXKUQTWBZROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrF2N4O4/c1-34-22(32)29-21-27-16-7-6-11(8-17(16)28-21)23(33)14-5-3-2-4-13(14)20(31)30(23)18-10-12(25)9-15(24)19(18)26/h2-10,33H,1H3,(H2,27,28,29,32).

What are the key properties of methyl N-[6-[2-(3-bromo-2,5-difluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?

methyl N-[6-[2-(3-bromo-2,5-difluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 529.30 g/mol, XLogP of 4.64, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[6-[2-(3-bromo-2,5-difluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 91597457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).