N-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]butanamide

C25H21FN4O3 — CID 67045327

IUPACN-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C25H21FN4O3/c1-2-5-22(31)29-24-27-20-13-8-15(14-21(20)28-24)25(33)19-7-4-3-6-18(19)23(32)30(25)17-11-9-16(26)10-12-17/h3-4,6-14,33H,2,5H2,1H3,(H2,27,28,29,31)
InChIKeyJFPLCGRQHDWYJM-UHFFFAOYSA-N
MW444.47 g/mol
LogP4.29
Rot. Bonds5

About N-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]butanamide

N-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]butanamide (PubChem CID 67045327) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is N-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]butanamide
PubChem CID67045327
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC NameN-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C25H21FN4O3/c1-2-5-22(31)29-24-27-20-13-8-15(14-21(20)28-24)25(33)19-7-4-3-6-18(19)23(32)30(25)17-11-9-16(26)10-12-17/h3-4,6-14,33H,2,5H2,1H3,(H2,27,28,29,31)
InChIKeyJFPLCGRQHDWYJM-UHFFFAOYSA-N
XLogP4.29
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]butanamide?
The IUPAC name of N-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]butanamide (CID 67045327) is N-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]butanamide.
What is the SMILES notation for N-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]butanamide?
The canonical SMILES for N-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]butanamide is CCCC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3ccc(F)cc3)cc2[nH]1.
What is the InChIKey of N-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]butanamide?
The InChIKey is JFPLCGRQHDWYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3/c1-2-5-22(31)29-24-27-20-13-8-15(14-21(20)28-24)25(33)19-7-4-3-6-18(19)23(32)30(25)17-11-9-16(26)10-12-17/h3-4,6-14,33H,2,5H2,1H3,(H2,27,28,29,31).
What are the key properties of N-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]butanamide?
N-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]butanamide has a molecular weight of 444.47 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]butanamide is sourced from PubChem (CID 67045327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).