[(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate

C27H24FN3O5 — CID 67129050

IUPAC[(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate
SMILESCCOc1nc2ccc(F)cc2n1-c1cccc2c1OC[C@@H]2Nc1ccc2c(c1)OC[C@H]2OC(C)=O
InChIInChI=1S/C27H24FN3O5/c1-3-33-27-30-20-10-7-16(28)11-23(20)31(27)22-6-4-5-18-21(13-35-26(18)22)29-17-8-9-19-24(12-17)34-14-25(19)36-15(2)32/h4-12,21,25,29H,3,13-14H2,1-2H3/t21-,25+/m0/s1
InChIKeySVVIXJCPIWFHML-SQJMNOBHSA-N
MW489.50 g/mol
LogP5.11
Rot. Bonds6

About [(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate

[(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate (PubChem CID 67129050) has the molecular formula C27H24FN3O5 and a molecular weight of 489.50 g/mol. Its IUPAC name is [(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate
PubChem CID67129050
Molecular FormulaC27H24FN3O5
Molecular Weight489.50 g/mol
Exact Mass489.17
IUPAC Name[(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate
SMILESCCOc1nc2ccc(F)cc2n1-c1cccc2c1OC[C@@H]2Nc1ccc2c(c1)OC[C@H]2OC(C)=O
InChIInChI=1S/C27H24FN3O5/c1-3-33-27-30-20-10-7-16(28)11-23(20)31(27)22-6-4-5-18-21(13-35-26(18)22)29-17-8-9-19-24(12-17)34-14-25(19)36-15(2)32/h4-12,21,25,29H,3,13-14H2,1-2H3/t21-,25+/m0/s1
InChIKeySVVIXJCPIWFHML-SQJMNOBHSA-N
XLogP5.11
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.50
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-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-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
The IUPAC name of [(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate (CID 67129050) is [(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-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-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
The canonical SMILES for [(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate is CCOc1nc2ccc(F)cc2n1-c1cccc2c1OC[C@@H]2Nc1ccc2c(c1)OC[C@H]2OC(C)=O.
What is the InChIKey of [(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
The InChIKey is SVVIXJCPIWFHML-SQJMNOBHSA-N. The full InChI is InChI=1S/C27H24FN3O5/c1-3-33-27-30-20-10-7-16(28)11-23(20)31(27)22-6-4-5-18-21(13-35-26(18)22)29-17-8-9-19-24(12-17)34-14-25(19)36-15(2)32/h4-12,21,25,29H,3,13-14H2,1-2H3/t21-,25+/m0/s1.
What are the key properties of [(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
[(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate has a molecular weight of 489.50 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate is sourced from PubChem (CID 67129050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).