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

C25H18ClFN4O4 — CID 87247229

IUPAC[6-[2-(3-ethynyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride
SMILESC#Cc1cc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(N(C)C(=O)O)[nH]c3c2)ccc1F.Cl
InChIInChI=1S/C25H17FN4O4.ClH/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;/h1,4-13,34H,2H3,(H,27,28)(H,32,33);1H
InChIKeyNNLGQLNRHSRDNN-UHFFFAOYSA-N
MW492.89 g/mol
LogP4.07
Rot. Bonds3

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

[6-[2-(3-ethynyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride (PubChem CID 87247229) has the molecular formula C25H18ClFN4O4 and a molecular weight of 492.89 g/mol. Its IUPAC name is [6-[2-(3-ethynyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride.

Molecular Properties

Compound Name[6-[2-(3-ethynyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride
PubChem CID87247229
Molecular FormulaC25H18ClFN4O4
Molecular Weight492.89 g/mol
Exact Mass492.10
IUPAC Name[6-[2-(3-ethynyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride
SMILESC#Cc1cc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(N(C)C(=O)O)[nH]c3c2)ccc1F.Cl
InChIInChI=1S/C25H17FN4O4.ClH/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;/h1,4-13,34H,2H3,(H,27,28)(H,32,33);1H
InChIKeyNNLGQLNRHSRDNN-UHFFFAOYSA-N
XLogP4.07
TPSA109.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.89
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-[2-(3-ethyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
CID 67044205
[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-(3-ethyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
CID 67161331
methyl N-[6-[2-(3-bromo-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11598704
[6-[2-(2-fluorophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
CID 67044422
[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-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
CID 67044960
[6-[2-(3-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
CID 67353576
[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-ethynyl-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-piperidin-1-ylethyl]carbamic acid
CID 87761609

Frequently Asked Questions

What is the IUPAC name of [6-[2-(3-ethynyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride?
The IUPAC name of [6-[2-(3-ethynyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride (CID 87247229) is [6-[2-(3-ethynyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride.
What is the SMILES notation for [6-[2-(3-ethynyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride?
The canonical SMILES for [6-[2-(3-ethynyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride is C#Cc1cc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(N(C)C(=O)O)[nH]c3c2)ccc1F.Cl.
What is the InChIKey of [6-[2-(3-ethynyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride?
The InChIKey is NNLGQLNRHSRDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN4O4.ClH/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;/h1,4-13,34H,2H3,(H,27,28)(H,32,33);1H.
What are the key properties of [6-[2-(3-ethynyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride?
[6-[2-(3-ethynyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride has a molecular weight of 492.89 g/mol, XLogP of 4.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(3-ethynyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride is sourced from PubChem (CID 87247229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).