[(3S)-6-[[(3S)-7-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate

C27H23F2N3O4 — CID 67129055

IUPAC[(3S)-6-[[(3S)-7-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate
SMILESCCc1nc2cc(F)c(F)cc2n1-c1cccc2c1OC[C@H]2Nc1ccc2c(c1)OC[C@H]2OC(C)=O
InChIInChI=1S/C27H23F2N3O4/c1-3-26-31-20-10-18(28)19(29)11-23(20)32(26)22-6-4-5-16-21(12-35-27(16)22)30-15-7-8-17-24(9-15)34-13-25(17)36-14(2)33/h4-11,21,25,30H,3,12-13H2,1-2H3/t21-,25-/m1/s1
InChIKeyPHZHTCLNVHKEHI-PXDATVDWSA-N
MW491.49 g/mol
LogP5.41
Rot. Bonds5

About [(3S)-6-[[(3S)-7-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate

[(3S)-6-[[(3S)-7-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate (PubChem CID 67129055) has the molecular formula C27H23F2N3O4 and a molecular weight of 491.49 g/mol. Its IUPAC name is [(3S)-6-[[(3S)-7-(2-ethyl-5,6-difluorobenzimidazol-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-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate
PubChem CID67129055
Molecular FormulaC27H23F2N3O4
Molecular Weight491.49 g/mol
Exact Mass491.17
IUPAC Name[(3S)-6-[[(3S)-7-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate
SMILESCCc1nc2cc(F)c(F)cc2n1-c1cccc2c1OC[C@H]2Nc1ccc2c(c1)OC[C@H]2OC(C)=O
InChIInChI=1S/C27H23F2N3O4/c1-3-26-31-20-10-18(28)19(29)11-23(20)32(26)22-6-4-5-16-21(12-35-27(16)22)30-15-7-8-17-24(9-15)34-13-25(17)36-14(2)33/h4-11,21,25,30H,3,12-13H2,1-2H3/t21-,25-/m1/s1
InChIKeyPHZHTCLNVHKEHI-PXDATVDWSA-N
XLogP5.41
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.49
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3S)-6-[[(3S)-7-(2-ethyl-5,6-difluorobenzimidazol-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-(2-ethyl-5,6-difluorobenzimidazol-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-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate (CID 67129055) is [(3S)-6-[[(3S)-7-(2-ethyl-5,6-difluorobenzimidazol-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-(2-ethyl-5,6-difluorobenzimidazol-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-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate is CCc1nc2cc(F)c(F)cc2n1-c1cccc2c1OC[C@H]2Nc1ccc2c(c1)OC[C@H]2OC(C)=O.
What is the InChIKey of [(3S)-6-[[(3S)-7-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
The InChIKey is PHZHTCLNVHKEHI-PXDATVDWSA-N. The full InChI is InChI=1S/C27H23F2N3O4/c1-3-26-31-20-10-18(28)19(29)11-23(20)32(26)22-6-4-5-16-21(12-35-27(16)22)30-15-7-8-17-24(9-15)34-13-25(17)36-14(2)33/h4-11,21,25,30H,3,12-13H2,1-2H3/t21-,25-/m1/s1.
What are the key properties of [(3S)-6-[[(3S)-7-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
[(3S)-6-[[(3S)-7-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate has a molecular weight of 491.49 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-[[(3S)-7-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate is sourced from PubChem (CID 67129055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).