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

C28H28FN3O3 — CID 67129080

IUPAC[(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate
SMILESCCc1nc2ccc(F)cc2n1-c1cccc(CNc2ccc3c(c2)OC(C)[C@H]3OC(C)=O)c1C
InChIInChI=1S/C28H28FN3O3/c1-5-27-31-23-12-9-20(29)13-25(23)32(27)24-8-6-7-19(16(24)2)15-30-21-10-11-22-26(14-21)34-17(3)28(22)35-18(4)33/h6-14,17,28,30H,5,15H2,1-4H3/t17?,28-/m1/s1
InChIKeyIGVLVEJMJDQWKF-BBAYJXMYSA-N
MW473.55 g/mol
LogP6.03
Rot. Bonds6

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

[(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate (PubChem CID 67129080) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is [(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2-methyl-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-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate
PubChem CID67129080
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Name[(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate
SMILESCCc1nc2ccc(F)cc2n1-c1cccc(CNc2ccc3c(c2)OC(C)[C@H]3OC(C)=O)c1C
InChIInChI=1S/C28H28FN3O3/c1-5-27-31-23-12-9-20(29)13-25(23)32(27)24-8-6-7-19(16(24)2)15-30-21-10-11-22-26(14-21)34-17(3)28(22)35-18(4)33/h6-14,17,28,30H,5,15H2,1-4H3/t17?,28-/m1/s1
InChIKeyIGVLVEJMJDQWKF-BBAYJXMYSA-N
XLogP6.03
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2-methyl-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-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate (CID 67129080) is [(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2-methyl-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-methyl-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-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate is CCc1nc2ccc(F)cc2n1-c1cccc(CNc2ccc3c(c2)OC(C)[C@H]3OC(C)=O)c1C.
What is the InChIKey of [(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate?
The InChIKey is IGVLVEJMJDQWKF-BBAYJXMYSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-5-27-31-23-12-9-20(29)13-25(23)32(27)24-8-6-7-19(16(24)2)15-30-21-10-11-22-26(14-21)34-17(3)28(22)35-18(4)33/h6-14,17,28,30H,5,15H2,1-4H3/t17?,28-/m1/s1.
What are the key properties of [(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate?
[(3S)-6-[[3-(2-ethyl-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate has a molecular weight of 473.55 g/mol, XLogP of 6.03, 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-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate is sourced from PubChem (CID 67129080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).