[(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate

C27H26FN3O3 — CID 67129002

IUPAC[(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate
SMILESCCc1nc2ccc(F)cc2n1-c1cccc(CNc2ccc3c(c2)OC[C@H]3OC(C)=O)c1C
InChIInChI=1S/C27H26FN3O3/c1-4-27-30-22-11-8-19(28)12-24(22)31(27)23-7-5-6-18(16(23)2)14-29-20-9-10-21-25(13-20)33-15-26(21)34-17(3)32/h5-13,26,29H,4,14-15H2,1-3H3/t26-/m1/s1
InChIKeyBRFWMDDYPPFGRS-AREMUKBSSA-N
MW459.52 g/mol
LogP5.64
Rot. Bonds6

About [(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate

[(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate (PubChem CID 67129002) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is [(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate
PubChem CID67129002
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name[(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate
SMILESCCc1nc2ccc(F)cc2n1-c1cccc(CNc2ccc3c(c2)OC[C@H]3OC(C)=O)c1C
InChIInChI=1S/C27H26FN3O3/c1-4-27-30-22-11-8-19(28)12-24(22)31(27)23-7-5-6-18(16(23)2)14-29-20-9-10-21-25(13-20)33-15-26(21)34-17(3)32/h5-13,26,29H,4,14-15H2,1-3H3/t26-/m1/s1
InChIKeyBRFWMDDYPPFGRS-AREMUKBSSA-N
XLogP5.64
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2-methoxy-7,8-dihydrofuro[2,3-g]benzimidazol-1-yl)ethyl]acetamide
CID 139451764
N-[2-(2-phenyl-7,8-dihydrofuro[2,3-g]benzimidazol-1-yl)ethyl]acetamide
CID 53310838
Methyl 2-[2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxyacetate
CID 134145354
7-(Diethylamino)-3-(1,5-dimethylbenzimidazol-2-yl)chromen-2-one
CID 168275321
4-[(1E,3E)-4-[1-[3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]propyl]-2,6-dimethylpyridin-1-ium-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline;2,2,2-trifluoroacetate
CID 156014316
ethyl 2-[6-(4-fluorophenoxy)-2-phenyl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate
CID 45271972
5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(5-oxo-2H-pyrrol-1-yl)phenoxy]methyl]benzimidazol-5-yl]-1H-pyridin-2-one
CID 155294524
N,N-diethyl-2-imino-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-7-amine
CID 134867693
7-(Diethylamino)-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-2-one
CID 134911970
3-benzyloxy-N-[4-(2-ethylbenzimidazol-1-yl)butyl]aniline
CID 134815889
3-benzyloxy-N-[4-(2-ethyl-6-methyl-benzimidazol-1-yl)butyl]aniline
CID 134816131
7-(diethylamino)-3-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]chromen-2-one;hydrochloride
CID 171347388

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
The IUPAC name of [(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate (CID 67129002) is [(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate.
What is the SMILES notation for [(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
The canonical SMILES for [(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate is CCc1nc2ccc(F)cc2n1-c1cccc(CNc2ccc3c(c2)OC[C@H]3OC(C)=O)c1C.
What is the InChIKey of [(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
The InChIKey is BRFWMDDYPPFGRS-AREMUKBSSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-4-27-30-22-11-8-19(28)12-24(22)31(27)23-7-5-6-18(16(23)2)14-29-20-9-10-21-25(13-20)33-15-26(21)34-17(3)32/h5-13,26,29H,4,14-15H2,1-3H3/t26-/m1/s1.
What are the key properties of [(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
[(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate has a molecular weight of 459.52 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate is sourced from PubChem (CID 67129002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).