4-fluoro-3-[(3R)-3-methyloxan-4-yl]-1H-benzimidazol-2-one

C13H15FN2O2 — CID 178002448

IUPAC4-fluoro-3-[(3R)-3-methyloxan-4-yl]-1H-benzimidazol-2-one
SMILESC[C@H]1COCCC1n1c(=O)[nH]c2cccc(F)c21
InChIInChI=1S/C13H15FN2O2/c1-8-7-18-6-5-11(8)16-12-9(14)3-2-4-10(12)15-13(16)17/h2-4,8,11H,5-7H2,1H3,(H,15,17)/t8-,11?/m0/s1
InChIKeyQXKGFFNKRMFEFW-YMNIQAILSA-N
MW250.27 g/mol
LogP2.07
Rot. Bonds1

About 4-fluoro-3-[(3R)-3-methyloxan-4-yl]-1H-benzimidazol-2-one

4-fluoro-3-[(3R)-3-methyloxan-4-yl]-1H-benzimidazol-2-one (PubChem CID 178002448) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 4-fluoro-3-[(3R)-3-methyloxan-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name4-fluoro-3-[(3R)-3-methyloxan-4-yl]-1H-benzimidazol-2-one
PubChem CID178002448
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name4-fluoro-3-[(3R)-3-methyloxan-4-yl]-1H-benzimidazol-2-one
SMILESC[C@H]1COCCC1n1c(=O)[nH]c2cccc(F)c21
InChIInChI=1S/C13H15FN2O2/c1-8-7-18-6-5-11(8)16-12-9(14)3-2-4-10(12)15-13(16)17/h2-4,8,11H,5-7H2,1H3,(H,15,17)/t8-,11?/m0/s1
InChIKeyQXKGFFNKRMFEFW-YMNIQAILSA-N
XLogP2.07
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(3R)-3-methyloxan-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 4-fluoro-3-[(3R)-3-methyloxan-4-yl]-1H-benzimidazol-2-one (CID 178002448) is 4-fluoro-3-[(3R)-3-methyloxan-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 4-fluoro-3-[(3R)-3-methyloxan-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 4-fluoro-3-[(3R)-3-methyloxan-4-yl]-1H-benzimidazol-2-one is C[C@H]1COCCC1n1c(=O)[nH]c2cccc(F)c21.
What is the InChIKey of 4-fluoro-3-[(3R)-3-methyloxan-4-yl]-1H-benzimidazol-2-one?
The InChIKey is QXKGFFNKRMFEFW-YMNIQAILSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-8-7-18-6-5-11(8)16-12-9(14)3-2-4-10(12)15-13(16)17/h2-4,8,11H,5-7H2,1H3,(H,15,17)/t8-,11?/m0/s1.
What are the key properties of 4-fluoro-3-[(3R)-3-methyloxan-4-yl]-1H-benzimidazol-2-one?
4-fluoro-3-[(3R)-3-methyloxan-4-yl]-1H-benzimidazol-2-one has a molecular weight of 250.27 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(3R)-3-methyloxan-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 178002448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).