7-fluoro-3-(oxan-4-ylmethyl)-1H-benzimidazol-2-one

C13H15FN2O2 — CID 117206256

IUPAC7-fluoro-3-(oxan-4-ylmethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2c(F)cccc2n1CC1CCOCC1
InChIInChI=1S/C13H15FN2O2/c14-10-2-1-3-11-12(10)15-13(17)16(11)8-9-4-6-18-7-5-9/h1-3,9H,4-8H2,(H,15,17)
InChIKeyXTFCLTSNPHANRY-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.90
Rot. Bonds2

About 7-fluoro-3-(oxan-4-ylmethyl)-1H-benzimidazol-2-one

7-fluoro-3-(oxan-4-ylmethyl)-1H-benzimidazol-2-one (PubChem CID 117206256) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 7-fluoro-3-(oxan-4-ylmethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name7-fluoro-3-(oxan-4-ylmethyl)-1H-benzimidazol-2-one
PubChem CID117206256
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name7-fluoro-3-(oxan-4-ylmethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2c(F)cccc2n1CC1CCOCC1
InChIInChI=1S/C13H15FN2O2/c14-10-2-1-3-11-12(10)15-13(17)16(11)8-9-4-6-18-7-5-9/h1-3,9H,4-8H2,(H,15,17)
InChIKeyXTFCLTSNPHANRY-UHFFFAOYSA-N
XLogP1.90
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1-ethylpyrrolidin-3-yl)methyl]-7-fluoro-1H-benzimidazol-2-one
CID 117206223
3-(oxolan-3-ylmethyl)-1H-benzimidazol-2-one
CID 117206200
7-methoxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one
CID 117206556
3-[(1,1-dioxothian-4-yl)methyl]-7-methyl-1H-benzimidazol-2-one
CID 117206250
3-(cyclopropylmethyl)-1H-benzimidazol-2-one
CID 57436030
3-(oxan-4-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82784396
1-[(4-methylcyclohexyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541480
4-methoxy-3-(oxan-4-ylmethyl)-1H-benzimidazol-2-one
CID 117208672
2-(2-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole
CID 63713674
7-fluoro-3-(3-methoxypropyl)-1H-benzimidazol-2-one
CID 117206096
2-(1-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole
CID 63712999
3-(piperidin-4-ylmethyl)-1H-benzimidazol-2-one
CID 15585637

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-(oxan-4-ylmethyl)-1H-benzimidazol-2-one?
The IUPAC name of 7-fluoro-3-(oxan-4-ylmethyl)-1H-benzimidazol-2-one (CID 117206256) is 7-fluoro-3-(oxan-4-ylmethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 7-fluoro-3-(oxan-4-ylmethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 7-fluoro-3-(oxan-4-ylmethyl)-1H-benzimidazol-2-one is O=c1[nH]c2c(F)cccc2n1CC1CCOCC1.
What is the InChIKey of 7-fluoro-3-(oxan-4-ylmethyl)-1H-benzimidazol-2-one?
The InChIKey is XTFCLTSNPHANRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c14-10-2-1-3-11-12(10)15-13(17)16(11)8-9-4-6-18-7-5-9/h1-3,9H,4-8H2,(H,15,17).
What are the key properties of 7-fluoro-3-(oxan-4-ylmethyl)-1H-benzimidazol-2-one?
7-fluoro-3-(oxan-4-ylmethyl)-1H-benzimidazol-2-one has a molecular weight of 250.27 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-(oxan-4-ylmethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 117206256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).