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

C46H29Cl2F3N8O8 — CID 87761984

IUPAC[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid
SMILESO=C(Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1)OCC(F)N(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1
InChIInChI=1S/C46H29Cl2F3N8O8/c47-28-11-5-13-34(37(28)50)58-39(60)24-7-1-3-9-26(24)45(58,65)22-15-17-30-32(19-22)53-41(52-30)56-43(62)67-21-36(49)57(44(63)64)42-54-31-18-16-23(20-33(31)55-42)46(66)27-10-4-2-8-25(27)40(61)59(46)35-14-6-12-29(48)38(35)51/h1-20,36,65-66H,21H2,(H,54,55)(H,63,64)(H2,52,53,56,62)
InChIKeyBMYWHJBIFATHLB-UHFFFAOYSA-N
MW949.69 g/mol
LogP8.76
Rot. Bonds9

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

[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid (PubChem CID 87761984) has the molecular formula C46H29Cl2F3N8O8 and a molecular weight of 949.69 g/mol. Its IUPAC name is [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid.

Molecular Properties

Compound Name[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid
PubChem CID87761984
Molecular FormulaC46H29Cl2F3N8O8
Molecular Weight949.69 g/mol
Exact Mass948.14
IUPAC Name[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid
SMILESO=C(Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1)OCC(F)N(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1
InChIInChI=1S/C46H29Cl2F3N8O8/c47-28-11-5-13-34(37(28)50)58-39(60)24-7-1-3-9-26(24)45(58,65)22-15-17-30-32(19-22)53-41(52-30)56-43(62)67-21-36(49)57(44(63)64)42-54-31-18-16-23(20-33(31)55-42)46(66)27-10-4-2-8-25(27)40(61)59(46)35-14-6-12-29(48)38(35)51/h1-20,36,65-66H,21H2,(H,54,55)(H,63,64)(H2,52,53,56,62)
InChIKeyBMYWHJBIFATHLB-UHFFFAOYSA-N
XLogP8.76
TPSA217.31 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.69
LogP ≤ 58.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-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-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid?
The IUPAC name of [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid (CID 87761984) is [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid.
What is the SMILES notation for [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid?
The canonical SMILES for [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid is O=C(Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1)OCC(F)N(C(=O)O)c1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1.
What is the InChIKey of [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid?
The InChIKey is BMYWHJBIFATHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29Cl2F3N8O8/c47-28-11-5-13-34(37(28)50)58-39(60)24-7-1-3-9-26(24)45(58,65)22-15-17-30-32(19-22)53-41(52-30)56-43(62)67-21-36(49)57(44(63)64)42-54-31-18-16-23(20-33(31)55-42)46(66)27-10-4-2-8-25(27)40(61)59(46)35-14-6-12-29(48)38(35)51/h1-20,36,65-66H,21H2,(H,54,55)(H,63,64)(H2,52,53,56,62).
What are the key properties of [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid?
[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid has a molecular weight of 949.69 g/mol, XLogP of 8.76, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid is sourced from PubChem (CID 87761984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).