3-[1-[[(1S,2S,4S)-2-fluoro-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C20H24FN3O — CID 172968241

IUPAC3-[1-[[(1S,2S,4S)-2-fluoro-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C[C@]2(F)C[C@H]3C=C[C@@H]2C3)CC1
InChIInChI=1S/C20H24FN3O/c21-20(12-14-5-6-15(20)11-14)13-23-9-7-16(8-10-23)24-18-4-2-1-3-17(18)22-19(24)25/h1-6,14-16H,7-13H2,(H,22,25)/t14-,15+,20+/m0/s1
InChIKeyUZQRNLYXSABYLP-BXTJHSDWSA-N
MW341.43 g/mol
LogP3.27
Rot. Bonds3

About 3-[1-[[(1S,2S,4S)-2-fluoro-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[(1S,2S,4S)-2-fluoro-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 172968241) has the molecular formula C20H24FN3O and a molecular weight of 341.43 g/mol. Its IUPAC name is 3-[1-[[(1S,2S,4S)-2-fluoro-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[(1S,2S,4S)-2-fluoro-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID172968241
Molecular FormulaC20H24FN3O
Molecular Weight341.43 g/mol
Exact Mass341.19
IUPAC Name3-[1-[[(1S,2S,4S)-2-fluoro-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C[C@]2(F)C[C@H]3C=C[C@@H]2C3)CC1
InChIInChI=1S/C20H24FN3O/c21-20(12-14-5-6-15(20)11-14)13-23-9-7-16(8-10-23)24-18-4-2-1-3-17(18)22-19(24)25/h1-6,14-16H,7-13H2,(H,22,25)/t14-,15+,20+/m0/s1
InChIKeyUZQRNLYXSABYLP-BXTJHSDWSA-N
XLogP3.27
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[1-[[(1S,2S,4S)-2-fluoro-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one with MolForge

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Related Compounds

1-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]cyclopropane-1-carbonitrile
CID 172967768
3-[1-[(2-methylcyclopropyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968394
2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
CID 57054370
3-[1-(2-phenylethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 21262755
3-[1-(2-phenylsulfanylethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968600
3-[1-[3-(4-fluoroanilino)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968540
3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;hydrochloride
CID 70537515
3-piperidin-4-yl-1H-benzimidazol-2-one;hydrobromide
CID 139765668
3-[1-(3-piperidin-4-ylpropyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968501
3-[1-(2,2-difluoro-3-phenylpropyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 102281870
3-[1-[(5-methyloxolan-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968436
3-[1-[[3-(aminomethyl)cyclohexyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968406

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(1S,2S,4S)-2-fluoro-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[(1S,2S,4S)-2-fluoro-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 172968241) is 3-[1-[[(1S,2S,4S)-2-fluoro-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[(1S,2S,4S)-2-fluoro-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[(1S,2S,4S)-2-fluoro-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(C[C@]2(F)C[C@H]3C=C[C@@H]2C3)CC1.
What is the InChIKey of 3-[1-[[(1S,2S,4S)-2-fluoro-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is UZQRNLYXSABYLP-BXTJHSDWSA-N. The full InChI is InChI=1S/C20H24FN3O/c21-20(12-14-5-6-15(20)11-14)13-23-9-7-16(8-10-23)24-18-4-2-1-3-17(18)22-19(24)25/h1-6,14-16H,7-13H2,(H,22,25)/t14-,15+,20+/m0/s1.
What are the key properties of 3-[1-[[(1S,2S,4S)-2-fluoro-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[(1S,2S,4S)-2-fluoro-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 341.43 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(1S,2S,4S)-2-fluoro-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 172968241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).