[6-[2-(3-ethyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid

C25H21FN4O4 — CID 67044205

IUPAC[6-[2-(3-ethyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
SMILESCCc1cc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(N(C)C(=O)O)[nH]c3c2)ccc1F
InChIInChI=1S/C25H21FN4O4/c1-3-14-12-16(9-10-19(14)26)30-22(31)17-6-4-5-7-18(17)25(30,34)15-8-11-20-21(13-15)28-23(27-20)29(2)24(32)33/h4-13,34H,3H2,1-2H3,(H,27,28)(H,32,33)
InChIKeySFEDUGAVJPXAPW-UHFFFAOYSA-N
MW460.47 g/mol
LogP4.23
Rot. Bonds4

About [6-[2-(3-ethyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid

[6-[2-(3-ethyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid (PubChem CID 67044205) has the molecular formula C25H21FN4O4 and a molecular weight of 460.47 g/mol. Its IUPAC name is [6-[2-(3-ethyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[6-[2-(3-ethyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
PubChem CID67044205
Molecular FormulaC25H21FN4O4
Molecular Weight460.47 g/mol
Exact Mass460.15
IUPAC Name[6-[2-(3-ethyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
SMILESCCc1cc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(N(C)C(=O)O)[nH]c3c2)ccc1F
InChIInChI=1S/C25H21FN4O4/c1-3-14-12-16(9-10-19(14)26)30-22(31)17-6-4-5-7-18(17)25(30,34)15-8-11-20-21(13-15)28-23(27-20)29(2)24(32)33/h4-13,34H,3H2,1-2H3,(H,27,28)(H,32,33)
InChIKeySFEDUGAVJPXAPW-UHFFFAOYSA-N
XLogP4.23
TPSA109.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[6-[2-(3-ethynyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride
CID 87247229
[6-[2-(3-ethyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
CID 67161331
[6-[1-hydroxy-2-(4-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
CID 67044867
[6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
CID 67044846
[6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
CID 67044446
[6-[2-(2-fluorophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
CID 67044422
[6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
CID 67044960
methyl N-[6-[2-(3-bromo-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11598704
[6-[2-(3-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
CID 67353576
[6-[2-[1-(3-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride
CID 67044561
[6-[2-(3-aminophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
CID 67044886
[6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
CID 67161680

Frequently Asked Questions

What is the IUPAC name of [6-[2-(3-ethyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The IUPAC name of [6-[2-(3-ethyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid (CID 67044205) is [6-[2-(3-ethyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid.
What is the SMILES notation for [6-[2-(3-ethyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The canonical SMILES for [6-[2-(3-ethyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid is CCc1cc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(N(C)C(=O)O)[nH]c3c2)ccc1F.
What is the InChIKey of [6-[2-(3-ethyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The InChIKey is SFEDUGAVJPXAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O4/c1-3-14-12-16(9-10-19(14)26)30-22(31)17-6-4-5-7-18(17)25(30,34)15-8-11-20-21(13-15)28-23(27-20)29(2)24(32)33/h4-13,34H,3H2,1-2H3,(H,27,28)(H,32,33).
What are the key properties of [6-[2-(3-ethyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
[6-[2-(3-ethyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid has a molecular weight of 460.47 g/mol, XLogP of 4.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(3-ethyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67044205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).