[6-[4,7-dichloro-2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid

C22H12Cl3FN4O4 — CID 67162824

IUPAC[6-[4,7-dichloro-2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2ccc(C3(O)c4c(Cl)ccc(Cl)c4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1
InChIInChI=1S/C22H12Cl3FN4O4/c23-10-5-6-11(24)17-16(10)19(31)30(15-3-1-2-12(25)18(15)26)22(17,34)9-4-7-13-14(8-9)28-20(27-13)29-21(32)33/h1-8,34H,(H,32,33)(H2,27,28,29)
InChIKeyFPDAOJYWEXASGW-UHFFFAOYSA-N
MW521.72 g/mol
LogP5.61
Rot. Bonds3

About [6-[4,7-dichloro-2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid

[6-[4,7-dichloro-2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 67162824) has the molecular formula C22H12Cl3FN4O4 and a molecular weight of 521.72 g/mol. Its IUPAC name is [6-[4,7-dichloro-2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-[4,7-dichloro-2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
PubChem CID67162824
Molecular FormulaC22H12Cl3FN4O4
Molecular Weight521.72 g/mol
Exact Mass519.99
IUPAC Name[6-[4,7-dichloro-2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2ccc(C3(O)c4c(Cl)ccc(Cl)c4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1
InChIInChI=1S/C22H12Cl3FN4O4/c23-10-5-6-11(24)17-16(10)19(31)30(15-3-1-2-12(25)18(15)26)22(17,34)9-4-7-13-14(8-9)28-20(27-13)29-21(32)33/h1-8,34H,(H,32,33)(H2,27,28,29)
InChIKeyFPDAOJYWEXASGW-UHFFFAOYSA-N
XLogP5.61
TPSA118.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.72
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[4,7-dichloro-2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of [6-[4,7-dichloro-2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (CID 67162824) is [6-[4,7-dichloro-2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for [6-[4,7-dichloro-2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for [6-[4,7-dichloro-2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is O=C(O)Nc1nc2ccc(C3(O)c4c(Cl)ccc(Cl)c4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1.
What is the InChIKey of [6-[4,7-dichloro-2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is FPDAOJYWEXASGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl3FN4O4/c23-10-5-6-11(24)17-16(10)19(31)30(15-3-1-2-12(25)18(15)26)22(17,34)9-4-7-13-14(8-9)28-20(27-13)29-21(32)33/h1-8,34H,(H,32,33)(H2,27,28,29).
What are the key properties of [6-[4,7-dichloro-2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
[6-[4,7-dichloro-2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 521.72 g/mol, XLogP of 5.61, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4,7-dichloro-2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 67162824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).