[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-[(1-methylpiperidin-4-yl)methyl]carbamate

C29H27ClFN5O4 — CID 91408812

About [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-[(1-methylpiperidin-4-yl)methyl]carbamate

[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-[(1-methylpiperidin-4-yl)methyl]carbamate (PubChem CID 91408812) has the molecular formula C29H27ClFN5O4 and a molecular weight of 564.02 g/mol. Its IUPAC name is [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-[(1-methylpiperidin-4-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-[(1-methylpiperidin-4-yl)methyl]carbamate
• PubChem CID: 91408812
• Molecular Formula: C29H27ClFN5O4
• Molecular Weight: 564.02 g/mol
• Exact Mass: 563.17
• IUPAC Name: [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-[(1-methylpiperidin-4-yl)methyl]carbamate
• SMILES: CN1CCC(CNC(=O)Oc2nc3ccc(C4(O)c5ccccc5C(=O)N4c4cccc(Cl)c4F)cc3[nH]2)CC1
• InChI: InChI=1S/C29H27ClFN5O4/c1-35-13-11-17(12-14-35)16-32-28(38)40-27-33-22-10-9-18(15-23(22)34-27)29(39)20-6-3-2-5-19(20)26(37)36(29)24-8-4-7-21(30)25(24)31/h2-10,15,17,39H,11-14,16H2,1H3,(H,32,38)(H,33,34)
• InChIKey: BLDCDTFACSWALP-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 110.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.02
LogP ≤ 5	4.64
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-[(1-methylpiperidin-4-yl)methyl]carbamate?

The IUPAC name of [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-[(1-methylpiperidin-4-yl)methyl]carbamate (CID 91408812) is [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-[(1-methylpiperidin-4-yl)methyl]carbamate.

What is the SMILES notation for [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-[(1-methylpiperidin-4-yl)methyl]carbamate?

The canonical SMILES for [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-[(1-methylpiperidin-4-yl)methyl]carbamate is CN1CCC(CNC(=O)Oc2nc3ccc(C4(O)c5ccccc5C(=O)N4c4cccc(Cl)c4F)cc3[nH]2)CC1.

What is the InChIKey of [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-[(1-methylpiperidin-4-yl)methyl]carbamate?

The InChIKey is BLDCDTFACSWALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O4/c1-35-13-11-17(12-14-35)16-32-28(38)40-27-33-22-10-9-18(15-23(22)34-27)29(39)20-6-3-2-5-19(20)26(37)36(29)24-8-4-7-21(30)25(24)31/h2-10,15,17,39H,11-14,16H2,1H3,(H,32,38)(H,33,34).

What are the key properties of [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-[(1-methylpiperidin-4-yl)methyl]carbamate?

[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-[(1-methylpiperidin-4-yl)methyl]carbamate has a molecular weight of 564.02 g/mol, XLogP of 4.64, 5 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-[(1-methylpiperidin-4-yl)methyl]carbamate is sourced from PubChem (CID 91408812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).