2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C19H18FN3O3 — CID 96576705

IUPAC2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(COCc1nc2ccc(F)cc2[nH]1)N1Cc2ccccc2[C@@H](O)C1
InChIInChI=1S/C19H18FN3O3/c20-13-5-6-15-16(7-13)22-18(21-15)10-26-11-19(25)23-8-12-3-1-2-4-14(12)17(24)9-23/h1-7,17,24H,8-11H2,(H,21,22)/t17-/m0/s1
InChIKeyUKIIGMVXZMFYSK-KRWDZBQOSA-N
MW355.37 g/mol
LogP2.29
Rot. Bonds4

About 2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 96576705) has the molecular formula C19H18FN3O3 and a molecular weight of 355.37 g/mol. Its IUPAC name is 2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID96576705
Molecular FormulaC19H18FN3O3
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC Name2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(COCc1nc2ccc(F)cc2[nH]1)N1Cc2ccccc2[C@@H](O)C1
InChIInChI=1S/C19H18FN3O3/c20-13-5-6-15-16(7-13)22-18(21-15)10-26-11-19(25)23-8-12-3-1-2-4-14(12)17(24)9-23/h1-7,17,24H,8-11H2,(H,21,22)/t17-/m0/s1
InChIKeyUKIIGMVXZMFYSK-KRWDZBQOSA-N
XLogP2.29
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]ethanone
CID 118774627
2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-[(3S)-3-propoxypiperidin-1-yl]ethanone
CID 125172798
2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
CID 135111792
methyl 2-[2-[3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]-2-oxoethoxy]acetate
CID 162852967
2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-(2-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 154889381
(5S)-2-[2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 95203926
[3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]-phenylmethanone
CID 162954746
2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-N-methyl-N-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]acetamide
CID 90649450
2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)acetamide
CID 131934776
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 96573701
2-(1H-benzimidazol-2-ylmethoxy)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 72884913
(2S,4S)-4-amino-1-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 70743530

Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 96576705) is 2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is O=C(COCc1nc2ccc(F)cc2[nH]1)N1Cc2ccccc2[C@@H](O)C1.
What is the InChIKey of 2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is UKIIGMVXZMFYSK-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18FN3O3/c20-13-5-6-15-16(7-13)22-18(21-15)10-26-11-19(25)23-8-12-3-1-2-4-14(12)17(24)9-23/h1-7,17,24H,8-11H2,(H,21,22)/t17-/m0/s1.
What are the key properties of 2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 355.37 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 96576705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).