[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate

C48H39FN8O8 — CID 87760913

IUPAC[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESO=C(Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)OCCF.O=C(O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C25H21FN4O4.C23H18N4O4/c26-12-13-34-24(32)29-23-27-20-11-10-17(14-21(20)28-23)25(33)19-9-5-4-8-18(19)22(31)30(25)15-16-6-2-1-3-7-16;28-20-16-8-4-5-9-17(16)23(31,27(20)13-14-6-2-1-3-7-14)15-10-11-18-19(12-15)25-21(24-18)26-22(29)30/h1-11,14,33H,12-13,15H2,(H2,27,28,29,32);1-12,31H,13H2,(H,29,30)(H2,24,25,26)
InChIKeyZKVUZHUXKZPVFX-UHFFFAOYSA-N
MW874.89 g/mol
LogP7.43
Rot. Bonds10

About [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate

[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate (PubChem CID 87760913) has the molecular formula C48H39FN8O8 and a molecular weight of 874.89 g/mol. Its IUPAC name is [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Name[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
PubChem CID87760913
Molecular FormulaC48H39FN8O8
Molecular Weight874.89 g/mol
Exact Mass874.29
IUPAC Name[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESO=C(Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)OCCF.O=C(O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C25H21FN4O4.C23H18N4O4/c26-12-13-34-24(32)29-23-27-20-11-10-17(14-21(20)28-23)25(33)19-9-5-4-8-18(19)22(31)30(25)15-16-6-2-1-3-7-16;28-20-16-8-4-5-9-17(16)23(31,27(20)13-14-6-2-1-3-7-14)15-10-11-18-19(12-15)25-21(24-18)26-22(29)30/h1-11,14,33H,12-13,15H2,(H2,27,28,29,32);1-12,31H,13H2,(H,29,30)(H2,24,25,26)
InChIKeyZKVUZHUXKZPVFX-UHFFFAOYSA-N
XLogP7.43
TPSA226.10 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.89
LogP ≤ 57.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate (CID 87760913) is [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate is O=C(Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)OCCF.O=C(O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1.
What is the InChIKey of [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?
The InChIKey is ZKVUZHUXKZPVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O4.C23H18N4O4/c26-12-13-34-24(32)29-23-27-20-11-10-17(14-21(20)28-23)25(33)19-9-5-4-8-18(19)22(31)30(25)15-16-6-2-1-3-7-16;28-20-16-8-4-5-9-17(16)23(31,27(20)13-14-6-2-1-3-7-14)15-10-11-18-19(12-15)25-21(24-18)26-22(29)30/h1-11,14,33H,12-13,15H2,(H2,27,28,29,32);1-12,31H,13H2,(H,29,30)(H2,24,25,26).
What are the key properties of [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?
[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate has a molecular weight of 874.89 g/mol, XLogP of 7.43, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamic acid;2-fluoroethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 87760913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).