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

C28H27ClFN5O4 — CID 67161460

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

2-(diethylamino)ethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 67161460) has the molecular formula C28H27ClFN5O4 and a molecular weight of 552.01 g/mol. Its IUPAC name is 2-(diethylamino)ethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-(diethylamino)ethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
• PubChem CID: 67161460
• Molecular Formula: C28H27ClFN5O4
• Molecular Weight: 552.01 g/mol
• Exact Mass: 551.17
• IUPAC Name: 2-(diethylamino)ethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
• SMILES: CCN(CC)CCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1
• InChI: InChI=1S/C28H27ClFN5O4/c1-3-34(4-2)14-15-39-27(37)33-26-31-21-13-12-17(16-22(21)32-26)28(38)19-9-6-5-8-18(19)25(36)35(28)23-11-7-10-20(29)24(23)30/h5-13,16,38H,3-4,14-15H2,1-2H3,(H2,31,32,33,37)
• InChIKey: SDGGTSSMGYRFDT-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 110.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.01
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?

The IUPAC name of 2-(diethylamino)ethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 67161460) is 2-(diethylamino)ethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

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

The canonical SMILES for 2-(diethylamino)ethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is CCN(CC)CCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1.

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

The InChIKey is SDGGTSSMGYRFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O4/c1-3-34(4-2)14-15-39-27(37)33-26-31-21-13-12-17(16-22(21)32-26)28(38)19-9-6-5-8-18(19)25(36)35(28)23-11-7-10-20(29)24(23)30/h5-13,16,38H,3-4,14-15H2,1-2H3,(H2,31,32,33,37).

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

2-(diethylamino)ethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 552.01 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diethylamino)ethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 67161460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).