methyl N-[6-[2-(3-bromo-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

C23H16BrFN4O4 — CID 11598704

IUPACmethyl N-[6-[2-(3-bromo-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3ccc(F)c(Br)c3)cc2[nH]1
InChIInChI=1S/C23H16BrFN4O4/c1-33-22(31)28-21-26-18-9-6-12(10-19(18)27-21)23(32)15-5-3-2-4-14(15)20(30)29(23)13-7-8-17(25)16(24)11-13/h2-11,32H,1H3,(H2,26,27,28,31)
InChIKeyKTJIHZWENWUDQU-UHFFFAOYSA-N
MW511.31 g/mol
LogP4.50
Rot. Bonds3

About methyl N-[6-[2-(3-bromo-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[2-(3-bromo-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 11598704) has the molecular formula C23H16BrFN4O4 and a molecular weight of 511.31 g/mol. Its IUPAC name is methyl N-[6-[2-(3-bromo-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[2-(3-bromo-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID11598704
Molecular FormulaC23H16BrFN4O4
Molecular Weight511.31 g/mol
Exact Mass510.03
IUPAC Namemethyl N-[6-[2-(3-bromo-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3ccc(F)c(Br)c3)cc2[nH]1
InChIInChI=1S/C23H16BrFN4O4/c1-33-22(31)28-21-26-18-9-6-12(10-19(18)27-21)23(32)15-5-3-2-4-14(15)20(30)29(23)13-7-8-17(25)16(24)11-13/h2-11,32H,1H3,(H2,26,27,28,31)
InChIKeyKTJIHZWENWUDQU-UHFFFAOYSA-N
XLogP4.50
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.31
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[2-(3-bromo-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[2-(3-bromo-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 11598704) is methyl N-[6-[2-(3-bromo-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[2-(3-bromo-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[2-(3-bromo-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3ccc(F)c(Br)c3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[2-(3-bromo-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is KTJIHZWENWUDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrFN4O4/c1-33-22(31)28-21-26-18-9-6-12(10-19(18)27-21)23(32)15-5-3-2-4-14(15)20(30)29(23)13-7-8-17(25)16(24)11-13/h2-11,32H,1H3,(H2,26,27,28,31).
What are the key properties of methyl N-[6-[2-(3-bromo-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[2-(3-bromo-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 511.31 g/mol, XLogP of 4.50, 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-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11598704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).