2-[[(3S,4R)-4-fluoro-1-(oxan-4-yl)pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole

C18H24FN3O2 — CID 75410610

IUPAC2-[[(3S,4R)-4-fluoro-1-(oxan-4-yl)pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole
SMILESCn1c(CO[C@H]2CN(C3CCOCC3)C[C@H]2F)nc2ccccc21
InChIInChI=1S/C18H24FN3O2/c1-21-16-5-3-2-4-15(16)20-18(21)12-24-17-11-22(10-14(17)19)13-6-8-23-9-7-13/h2-5,13-14,17H,6-12H2,1H3/t14-,17+/m1/s1
InChIKeyXHWZULODZRKBKX-PBHICJAKSA-N
MW333.41 g/mol
LogP2.29
Rot. Bonds4

About 2-[[(3S,4R)-4-fluoro-1-(oxan-4-yl)pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole

2-[[(3S,4R)-4-fluoro-1-(oxan-4-yl)pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole (PubChem CID 75410610) has the molecular formula C18H24FN3O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[[(3S,4R)-4-fluoro-1-(oxan-4-yl)pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[[(3S,4R)-4-fluoro-1-(oxan-4-yl)pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole
PubChem CID75410610
Molecular FormulaC18H24FN3O2
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC Name2-[[(3S,4R)-4-fluoro-1-(oxan-4-yl)pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole
SMILESCn1c(CO[C@H]2CN(C3CCOCC3)C[C@H]2F)nc2ccccc21
InChIInChI=1S/C18H24FN3O2/c1-21-16-5-3-2-4-15(16)20-18(21)12-24-17-11-22(10-14(17)19)13-6-8-23-9-7-13/h2-5,13-14,17H,6-12H2,1H3/t14-,17+/m1/s1
InChIKeyXHWZULODZRKBKX-PBHICJAKSA-N
XLogP2.29
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-4-fluoro-1-(oxan-4-yl)pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole?
The IUPAC name of 2-[[(3S,4R)-4-fluoro-1-(oxan-4-yl)pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole (CID 75410610) is 2-[[(3S,4R)-4-fluoro-1-(oxan-4-yl)pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[[(3S,4R)-4-fluoro-1-(oxan-4-yl)pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole?
The canonical SMILES for 2-[[(3S,4R)-4-fluoro-1-(oxan-4-yl)pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole is Cn1c(CO[C@H]2CN(C3CCOCC3)C[C@H]2F)nc2ccccc21.
What is the InChIKey of 2-[[(3S,4R)-4-fluoro-1-(oxan-4-yl)pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole?
The InChIKey is XHWZULODZRKBKX-PBHICJAKSA-N. The full InChI is InChI=1S/C18H24FN3O2/c1-21-16-5-3-2-4-15(16)20-18(21)12-24-17-11-22(10-14(17)19)13-6-8-23-9-7-13/h2-5,13-14,17H,6-12H2,1H3/t14-,17+/m1/s1.
What are the key properties of 2-[[(3S,4R)-4-fluoro-1-(oxan-4-yl)pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole?
2-[[(3S,4R)-4-fluoro-1-(oxan-4-yl)pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole has a molecular weight of 333.41 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-4-fluoro-1-(oxan-4-yl)pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole is sourced from PubChem (CID 75410610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).