2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole

C22H24FN3O3 — CID 75410754

IUPAC2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
SMILESCc1cc2nc(CO[C@H]3CN(Cc4ccc5c(c4)OCO5)C[C@H]3F)[nH]c2cc1C
InChIInChI=1S/C22H24FN3O3/c1-13-5-17-18(6-14(13)2)25-22(24-17)11-27-21-10-26(9-16(21)23)8-15-3-4-19-20(7-15)29-12-28-19/h3-7,16,21H,8-12H2,1-2H3,(H,24,25)/t16-,21+/m1/s1
InChIKeySIUBGYMAHPSRMF-IERDGZPVSA-N
MW397.45 g/mol
LogP3.65
Rot. Bonds5

About 2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole

2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole (PubChem CID 75410754) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
PubChem CID75410754
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
SMILESCc1cc2nc(CO[C@H]3CN(Cc4ccc5c(c4)OCO5)C[C@H]3F)[nH]c2cc1C
InChIInChI=1S/C22H24FN3O3/c1-13-5-17-18(6-14(13)2)25-22(24-17)11-27-21-10-26(9-16(21)23)8-15-3-4-19-20(7-15)29-12-28-19/h3-7,16,21H,8-12H2,1-2H3,(H,24,25)/t16-,21+/m1/s1
InChIKeySIUBGYMAHPSRMF-IERDGZPVSA-N
XLogP3.65
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
CID 75410721
2-[[1-(cyclopropylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
CID 162821104
3-[[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzonitrile
CID 75410715
3-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile
CID 75410555
2-[[(3S,4R)-1-cyclobutyl-4-fluoropyrrolidin-3-yl]oxymethyl]-6-methyl-1H-benzimidazole
CID 75410716
1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5,6-dimethylbenzimidazole
CID 30743968
1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine
CID 64953784
6-[(4-methylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole
CID 82336757
1-(1,3-benzodioxol-5-ylmethyl)-4-methylpyrrolidin-3-amine
CID 103575187
6-(phenoxymethyl)-5H-[1,3]dioxolo[4,5-f]benzimidazole
CID 39158501
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 121174182
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 135515832

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole?
The IUPAC name of 2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole (CID 75410754) is 2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole.
What is the SMILES notation for 2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole?
The canonical SMILES for 2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole is Cc1cc2nc(CO[C@H]3CN(Cc4ccc5c(c4)OCO5)C[C@H]3F)[nH]c2cc1C.
What is the InChIKey of 2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole?
The InChIKey is SIUBGYMAHPSRMF-IERDGZPVSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-13-5-17-18(6-14(13)2)25-22(24-17)11-27-21-10-26(9-16(21)23)8-15-3-4-19-20(7-15)29-12-28-19/h3-7,16,21H,8-12H2,1-2H3,(H,24,25)/t16-,21+/m1/s1.
What are the key properties of 2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole?
2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole has a molecular weight of 397.45 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole is sourced from PubChem (CID 75410754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).