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

C48H37FN8O8 — CID 69270916

IUPAC[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[2-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid
SMILESO=C(Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)OCC(F)N(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C48H37FN8O8/c49-40(57(46(61)62)44-52-37-22-20-31(24-39(37)53-44)48(64)35-18-10-8-16-33(35)42(59)56(48)26-29-13-5-2-6-14-29)27-65-45(60)54-43-50-36-21-19-30(23-38(36)51-43)47(63)34-17-9-7-15-32(34)41(58)55(47)25-28-11-3-1-4-12-28/h1-24,40,63-64H,25-27H2,(H,52,53)(H,61,62)(H2,50,51,54,60)
InChIKeyGOFDJGSZKVFBBH-UHFFFAOYSA-N
MW872.87 g/mol
LogP7.17
Rot. Bonds11

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

[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[2-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid (PubChem CID 69270916) has the molecular formula C48H37FN8O8 and a molecular weight of 872.87 g/mol. Its IUPAC name is [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[2-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid.

Molecular Properties

Compound Name[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[2-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid
PubChem CID69270916
Molecular FormulaC48H37FN8O8
Molecular Weight872.87 g/mol
Exact Mass872.27
IUPAC Name[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[2-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid
SMILESO=C(Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)OCC(F)N(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C48H37FN8O8/c49-40(57(46(61)62)44-52-37-22-20-31(24-39(37)53-44)48(64)35-18-10-8-16-33(35)42(59)56(48)26-29-13-5-2-6-14-29)27-65-45(60)54-43-50-36-21-19-30(23-38(36)51-43)47(63)34-17-9-7-15-32(34)41(58)55(47)25-28-11-3-1-4-12-28/h1-24,40,63-64H,25-27H2,(H,52,53)(H,61,62)(H2,50,51,54,60)
InChIKeyGOFDJGSZKVFBBH-UHFFFAOYSA-N
XLogP7.17
TPSA217.31 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.87
LogP ≤ 57.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[2-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid 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]-[2-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid?
The IUPAC name of [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[2-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid (CID 69270916) is [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[2-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid.
What is the SMILES notation for [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[2-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid?
The canonical SMILES for [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[2-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid is O=C(Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)OCC(F)N(C(=O)O)c1nc2ccc(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]-[2-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid?
The InChIKey is GOFDJGSZKVFBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37FN8O8/c49-40(57(46(61)62)44-52-37-22-20-31(24-39(37)53-44)48(64)35-18-10-8-16-33(35)42(59)56(48)26-29-13-5-2-6-14-29)27-65-45(60)54-43-50-36-21-19-30(23-38(36)51-43)47(63)34-17-9-7-15-32(34)41(58)55(47)25-28-11-3-1-4-12-28/h1-24,40,63-64H,25-27H2,(H,52,53)(H,61,62)(H2,50,51,54,60).
What are the key properties of [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[2-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid?
[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[2-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid has a molecular weight of 872.87 g/mol, XLogP of 7.17, 11 rotatable bonds, 6 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]-[2-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid is sourced from PubChem (CID 69270916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).