[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-[2-[benzyl(methyl)amino]ethyl]carbamate

C32H27ClFN5O4 — CID 90985064

About [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-[2-[benzyl(methyl)amino]ethyl]carbamate

[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-[2-[benzyl(methyl)amino]ethyl]carbamate (PubChem CID 90985064) has the molecular formula C32H27ClFN5O4 and a molecular weight of 600.05 g/mol. Its IUPAC name is [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-[2-[benzyl(methyl)amino]ethyl]carbamate.

Molecular Properties

• Compound Name: [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-[2-[benzyl(methyl)amino]ethyl]carbamate
• PubChem CID: 90985064
• Molecular Formula: C32H27ClFN5O4
• Molecular Weight: 600.05 g/mol
• Exact Mass: 599.17
• IUPAC Name: [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-[2-[benzyl(methyl)amino]ethyl]carbamate
• SMILES: CN(CCNC(=O)Oc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1)Cc1ccccc1
• InChI: InChI=1S/C32H27ClFN5O4/c1-38(19-20-8-3-2-4-9-20)17-16-35-31(41)43-30-36-25-15-14-21(18-26(25)37-30)32(42)23-11-6-5-10-22(23)29(40)39(32)27-13-7-12-24(33)28(27)34/h2-15,18,42H,16-17,19H2,1H3,(H,35,41)(H,36,37)
• InChIKey: VGBXHTJILPOPBV-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 110.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.05
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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] N-[2-[benzyl(methyl)amino]ethyl]carbamate?

The IUPAC name of [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-[2-[benzyl(methyl)amino]ethyl]carbamate (CID 90985064) is [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-[2-[benzyl(methyl)amino]ethyl]carbamate.

What is the SMILES notation for [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-[2-[benzyl(methyl)amino]ethyl]carbamate?

The canonical SMILES for [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-[2-[benzyl(methyl)amino]ethyl]carbamate is CN(CCNC(=O)Oc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1)Cc1ccccc1.

What is the InChIKey of [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-[2-[benzyl(methyl)amino]ethyl]carbamate?

The InChIKey is VGBXHTJILPOPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClFN5O4/c1-38(19-20-8-3-2-4-9-20)17-16-35-31(41)43-30-36-25-15-14-21(18-26(25)37-30)32(42)23-11-6-5-10-22(23)29(40)39(32)27-13-7-12-24(33)28(27)34/h2-15,18,42H,16-17,19H2,1H3,(H,35,41)(H,36,37).

What are the key properties of [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-[2-[benzyl(methyl)amino]ethyl]carbamate?

[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-[2-[benzyl(methyl)amino]ethyl]carbamate has a molecular weight of 600.05 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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] N-[2-[benzyl(methyl)amino]ethyl]carbamate is sourced from PubChem (CID 90985064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).