[(3S)-6-[[2-fluoro-3-(2-methylbenzimidazol-1-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate

C25H22FN3O3 — CID 67129252

IUPAC[(3S)-6-[[2-fluoro-3-(2-methylbenzimidazol-1-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate
SMILESCC(=O)O[C@@H]1COc2cc(NCc3cccc(-n4c(C)nc5ccccc54)c3F)ccc21
InChIInChI=1S/C25H22FN3O3/c1-15-28-20-7-3-4-8-21(20)29(15)22-9-5-6-17(25(22)26)13-27-18-10-11-19-23(12-18)31-14-24(19)32-16(2)30/h3-12,24,27H,13-14H2,1-2H3/t24-/m1/s1
InChIKeyBVCLVTXVWRMLAQ-XMMPIXPASA-N
MW431.47 g/mol
LogP5.08
Rot. Bonds5

About [(3S)-6-[[2-fluoro-3-(2-methylbenzimidazol-1-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate

[(3S)-6-[[2-fluoro-3-(2-methylbenzimidazol-1-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate (PubChem CID 67129252) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is [(3S)-6-[[2-fluoro-3-(2-methylbenzimidazol-1-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-6-[[2-fluoro-3-(2-methylbenzimidazol-1-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate
PubChem CID67129252
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name[(3S)-6-[[2-fluoro-3-(2-methylbenzimidazol-1-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate
SMILESCC(=O)O[C@@H]1COc2cc(NCc3cccc(-n4c(C)nc5ccccc54)c3F)ccc21
InChIInChI=1S/C25H22FN3O3/c1-15-28-20-7-3-4-8-21(20)29(15)22-9-5-6-17(25(22)26)13-27-18-10-11-19-23(12-18)31-14-24(19)32-16(2)30/h3-12,24,27H,13-14H2,1-2H3/t24-/m1/s1
InChIKeyBVCLVTXVWRMLAQ-XMMPIXPASA-N
XLogP5.08
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.47
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-6-[[2-fluoro-3-(2-methylbenzimidazol-1-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
The IUPAC name of [(3S)-6-[[2-fluoro-3-(2-methylbenzimidazol-1-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate (CID 67129252) is [(3S)-6-[[2-fluoro-3-(2-methylbenzimidazol-1-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate.
What is the SMILES notation for [(3S)-6-[[2-fluoro-3-(2-methylbenzimidazol-1-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
The canonical SMILES for [(3S)-6-[[2-fluoro-3-(2-methylbenzimidazol-1-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate is CC(=O)O[C@@H]1COc2cc(NCc3cccc(-n4c(C)nc5ccccc54)c3F)ccc21.
What is the InChIKey of [(3S)-6-[[2-fluoro-3-(2-methylbenzimidazol-1-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
The InChIKey is BVCLVTXVWRMLAQ-XMMPIXPASA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-15-28-20-7-3-4-8-21(20)29(15)22-9-5-6-17(25(22)26)13-27-18-10-11-19-23(12-18)31-14-24(19)32-16(2)30/h3-12,24,27H,13-14H2,1-2H3/t24-/m1/s1.
What are the key properties of [(3S)-6-[[2-fluoro-3-(2-methylbenzimidazol-1-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
[(3S)-6-[[2-fluoro-3-(2-methylbenzimidazol-1-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate has a molecular weight of 431.47 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-[[2-fluoro-3-(2-methylbenzimidazol-1-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate is sourced from PubChem (CID 67129252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).