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

C24H20FN5O3 — CID 67044631

IUPAC1-ethyl-3-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C24H20FN5O3/c1-2-26-23(32)29-22-27-19-12-7-14(13-20(19)28-22)24(33)18-6-4-3-5-17(18)21(31)30(24)16-10-8-15(25)9-11-16/h3-13,33H,2H2,1H3,(H3,26,27,28,29,32)
InChIKeyDMWDMCPYQKUVSY-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.70
Rot. Bonds4

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

1-ethyl-3-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]urea (PubChem CID 67044631) has the molecular formula C24H20FN5O3 and a molecular weight of 445.45 g/mol. Its IUPAC name is 1-ethyl-3-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]urea
PubChem CID67044631
Molecular FormulaC24H20FN5O3
Molecular Weight445.45 g/mol
Exact Mass445.16
IUPAC Name1-ethyl-3-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C24H20FN5O3/c1-2-26-23(32)29-22-27-19-12-7-14(13-20(19)28-22)24(33)18-6-4-3-5-17(18)21(31)30(24)16-10-8-15(25)9-11-16/h3-13,33H,2H2,1H3,(H3,26,27,28,29,32)
InChIKeyDMWDMCPYQKUVSY-UHFFFAOYSA-N
XLogP3.70
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]urea (CID 67044631) is 1-ethyl-3-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3ccc(F)cc3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]urea?
The InChIKey is DMWDMCPYQKUVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O3/c1-2-26-23(32)29-22-27-19-12-7-14(13-20(19)28-22)24(33)18-6-4-3-5-17(18)21(31)30(24)16-10-8-15(25)9-11-16/h3-13,33H,2H2,1H3,(H3,26,27,28,29,32).
What are the key properties of 1-ethyl-3-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]urea has a molecular weight of 445.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-[2-(4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 67044631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).