[6-[2-(2-fluoro-5-methoxyphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid

C23H17FN4O5 — CID 67162395

IUPAC[6-[2-(2-fluoro-5-methoxyphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESCOc1ccc(F)c(N2C(=O)c3ccccc3C2(O)c2ccc3nc(NC(=O)O)[nH]c3c2)c1
InChIInChI=1S/C23H17FN4O5/c1-33-13-7-8-16(24)19(11-13)28-20(29)14-4-2-3-5-15(14)23(28,32)12-6-9-17-18(10-12)26-21(25-17)27-22(30)31/h2-11,32H,1H3,(H,30,31)(H2,25,26,27)
InChIKeyMGFCINJJKWZHRS-UHFFFAOYSA-N
MW448.41 g/mol
LogP3.65
Rot. Bonds4

About [6-[2-(2-fluoro-5-methoxyphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid

[6-[2-(2-fluoro-5-methoxyphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 67162395) has the molecular formula C23H17FN4O5 and a molecular weight of 448.41 g/mol. Its IUPAC name is [6-[2-(2-fluoro-5-methoxyphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-[2-(2-fluoro-5-methoxyphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
PubChem CID67162395
Molecular FormulaC23H17FN4O5
Molecular Weight448.41 g/mol
Exact Mass448.12
IUPAC Name[6-[2-(2-fluoro-5-methoxyphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESCOc1ccc(F)c(N2C(=O)c3ccccc3C2(O)c2ccc3nc(NC(=O)O)[nH]c3c2)c1
InChIInChI=1S/C23H17FN4O5/c1-33-13-7-8-16(24)19(11-13)28-20(29)14-4-2-3-5-15(14)23(28,32)12-6-9-17-18(10-12)26-21(25-17)27-22(30)31/h2-11,32H,1H3,(H,30,31)(H2,25,26,27)
InChIKeyMGFCINJJKWZHRS-UHFFFAOYSA-N
XLogP3.65
TPSA127.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(2-fluoro-5-methoxyphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of [6-[2-(2-fluoro-5-methoxyphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (CID 67162395) is [6-[2-(2-fluoro-5-methoxyphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for [6-[2-(2-fluoro-5-methoxyphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for [6-[2-(2-fluoro-5-methoxyphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is COc1ccc(F)c(N2C(=O)c3ccccc3C2(O)c2ccc3nc(NC(=O)O)[nH]c3c2)c1.
What is the InChIKey of [6-[2-(2-fluoro-5-methoxyphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is MGFCINJJKWZHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O5/c1-33-13-7-8-16(24)19(11-13)28-20(29)14-4-2-3-5-15(14)23(28,32)12-6-9-17-18(10-12)26-21(25-17)27-22(30)31/h2-11,32H,1H3,(H,30,31)(H2,25,26,27).
What are the key properties of [6-[2-(2-fluoro-5-methoxyphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
[6-[2-(2-fluoro-5-methoxyphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 448.41 g/mol, XLogP of 3.65, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(2-fluoro-5-methoxyphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 67162395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).