[(3S)-6-[[(3S)-7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate

C30H24FN3O5 — CID 67129025

IUPAC[(3S)-6-[[(3S)-7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate
SMILESCC(=O)O[C@@H]1COc2cc(N[C@@H]3COc4c3cccc4-n3c(-c4ccc(C)o4)nc4ccc(F)cc43)ccc21
InChIInChI=1S/C30H24FN3O5/c1-16-6-11-26(38-16)30-33-22-10-7-18(31)12-25(22)34(30)24-5-3-4-20-23(14-37-29(20)24)32-19-8-9-21-27(13-19)36-15-28(21)39-17(2)35/h3-13,23,28,32H,14-15H2,1-2H3/t23-,28-/m1/s1
InChIKeyIIMBBJUFOGDCJA-QDPGVEIFSA-N
MW525.54 g/mol
LogP6.28
Rot. Bonds5

About [(3S)-6-[[(3S)-7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate

[(3S)-6-[[(3S)-7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate (PubChem CID 67129025) has the molecular formula C30H24FN3O5 and a molecular weight of 525.54 g/mol. Its IUPAC name is [(3S)-6-[[(3S)-7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-6-[[(3S)-7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate
PubChem CID67129025
Molecular FormulaC30H24FN3O5
Molecular Weight525.54 g/mol
Exact Mass525.17
IUPAC Name[(3S)-6-[[(3S)-7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate
SMILESCC(=O)O[C@@H]1COc2cc(N[C@@H]3COc4c3cccc4-n3c(-c4ccc(C)o4)nc4ccc(F)cc43)ccc21
InChIInChI=1S/C30H24FN3O5/c1-16-6-11-26(38-16)30-33-22-10-7-18(31)12-25(22)34(30)24-5-3-4-20-23(14-37-29(20)24)32-19-8-9-21-27(13-19)36-15-28(21)39-17(2)35/h3-13,23,28,32H,14-15H2,1-2H3/t23-,28-/m1/s1
InChIKeyIIMBBJUFOGDCJA-QDPGVEIFSA-N
XLogP6.28
TPSA87.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.54
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3S)-6-[[(3S)-7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-6-[[(3S)-7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
The IUPAC name of [(3S)-6-[[(3S)-7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate (CID 67129025) is [(3S)-6-[[(3S)-7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate.
What is the SMILES notation for [(3S)-6-[[(3S)-7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
The canonical SMILES for [(3S)-6-[[(3S)-7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate is CC(=O)O[C@@H]1COc2cc(N[C@@H]3COc4c3cccc4-n3c(-c4ccc(C)o4)nc4ccc(F)cc43)ccc21.
What is the InChIKey of [(3S)-6-[[(3S)-7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
The InChIKey is IIMBBJUFOGDCJA-QDPGVEIFSA-N. The full InChI is InChI=1S/C30H24FN3O5/c1-16-6-11-26(38-16)30-33-22-10-7-18(31)12-25(22)34(30)24-5-3-4-20-23(14-37-29(20)24)32-19-8-9-21-27(13-19)36-15-28(21)39-17(2)35/h3-13,23,28,32H,14-15H2,1-2H3/t23-,28-/m1/s1.
What are the key properties of [(3S)-6-[[(3S)-7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
[(3S)-6-[[(3S)-7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate has a molecular weight of 525.54 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-[[(3S)-7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate is sourced from PubChem (CID 67129025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).