[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

C20H16FN3O5 — CID 8951129

IUPAC[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)oc2c(F)cccc12
InChIInChI=1S/C20H16FN3O5/c1-9-12-4-3-5-13(21)17(12)29-16(9)19(26)28-10(2)18(25)22-11-6-7-14-15(8-11)24-20(27)23-14/h3-8,10H,1-2H3,(H,22,25)(H2,23,24,27)/t10-/m0/s1
InChIKeyJTRHCASULXXMHB-JTQLQIEISA-N
MW397.36 g/mol
LogP3.23
Rot. Bonds4

About [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8951129) has the molecular formula C20H16FN3O5 and a molecular weight of 397.36 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID8951129
Molecular FormulaC20H16FN3O5
Molecular Weight397.36 g/mol
Exact Mass397.11
IUPAC Name[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)oc2c(F)cccc12
InChIInChI=1S/C20H16FN3O5/c1-9-12-4-3-5-13(21)17(12)29-16(9)19(26)28-10(2)18(25)22-11-6-7-14-15(8-11)24-20(27)23-14/h3-8,10H,1-2H3,(H,22,25)(H2,23,24,27)/t10-/m0/s1
InChIKeyJTRHCASULXXMHB-JTQLQIEISA-N
XLogP3.23
TPSA117.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8951065
[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 1H-indazole-3-carboxylate
CID 45356093
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8951242
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292218
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8951005
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 8639379
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9383040
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 42894485
[(1S)-1-cyanoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 40766477
[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 18091777
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549941
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(3-fluorophenyl)acetate
CID 8560156

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 8951129) is [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)O[C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)oc2c(F)cccc12.
What is the InChIKey of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is JTRHCASULXXMHB-JTQLQIEISA-N. The full InChI is InChI=1S/C20H16FN3O5/c1-9-12-4-3-5-13(21)17(12)29-16(9)19(26)28-10(2)18(25)22-11-6-7-14-15(8-11)24-20(27)23-14/h3-8,10H,1-2H3,(H,22,25)(H2,23,24,27)/t10-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 397.36 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8951129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).