2-[[1-(cyclopropylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole

C18H24FN3O — CID 162821104

IUPAC2-[[1-(cyclopropylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
SMILESCc1cc2nc(COC3CN(CC4CC4)CC3F)[nH]c2cc1C
InChIInChI=1S/C18H24FN3O/c1-11-5-15-16(6-12(11)2)21-18(20-15)10-23-17-9-22(8-14(17)19)7-13-3-4-13/h5-6,13-14,17H,3-4,7-10H2,1-2H3,(H,20,21)
InChIKeyVSZSPPZUTKXHKX-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.13
Rot. Bonds5

About 2-[[1-(cyclopropylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole

2-[[1-(cyclopropylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole (PubChem CID 162821104) has the molecular formula C18H24FN3O and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-[[1-(cyclopropylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[[1-(cyclopropylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
PubChem CID162821104
Molecular FormulaC18H24FN3O
Molecular Weight317.41 g/mol
Exact Mass317.19
IUPAC Name2-[[1-(cyclopropylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
SMILESCc1cc2nc(COC3CN(CC4CC4)CC3F)[nH]c2cc1C
InChIInChI=1S/C18H24FN3O/c1-11-5-15-16(6-12(11)2)21-18(20-15)10-23-17-9-22(8-14(17)19)7-13-3-4-13/h5-6,13-14,17H,3-4,7-10H2,1-2H3,(H,20,21)
InChIKeyVSZSPPZUTKXHKX-UHFFFAOYSA-N
XLogP3.13
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyclopropylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole?
The IUPAC name of 2-[[1-(cyclopropylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole (CID 162821104) is 2-[[1-(cyclopropylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole.
What is the SMILES notation for 2-[[1-(cyclopropylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole?
The canonical SMILES for 2-[[1-(cyclopropylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole is Cc1cc2nc(COC3CN(CC4CC4)CC3F)[nH]c2cc1C.
What is the InChIKey of 2-[[1-(cyclopropylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole?
The InChIKey is VSZSPPZUTKXHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O/c1-11-5-15-16(6-12(11)2)21-18(20-15)10-23-17-9-22(8-14(17)19)7-13-3-4-13/h5-6,13-14,17H,3-4,7-10H2,1-2H3,(H,20,21).
What are the key properties of 2-[[1-(cyclopropylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole?
2-[[1-(cyclopropylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole has a molecular weight of 317.41 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyclopropylmethyl)-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole is sourced from PubChem (CID 162821104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).