7-fluoro-3-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid

C17H20FNO3 — CID 82187610

IUPAC7-fluoro-3-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c(F)cc(CN3CCC(C)CC3)cc12
InChIInChI=1S/C17H20FNO3/c1-10-3-5-19(6-4-10)9-12-7-13-11(2)15(17(20)21)22-16(13)14(18)8-12/h7-8,10H,3-6,9H2,1-2H3,(H,20,21)
InChIKeyUNFYMHUFLVFHSI-UHFFFAOYSA-N
MW305.35 g/mol
LogP3.81
Rot. Bonds3

About 7-fluoro-3-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid

7-fluoro-3-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 82187610) has the molecular formula C17H20FNO3 and a molecular weight of 305.35 g/mol. Its IUPAC name is 7-fluoro-3-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-3-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID82187610
Molecular FormulaC17H20FNO3
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC Name7-fluoro-3-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c(F)cc(CN3CCC(C)CC3)cc12
InChIInChI=1S/C17H20FNO3/c1-10-3-5-19(6-4-10)9-12-7-13-11(2)15(17(20)21)22-16(13)14(18)8-12/h7-8,10H,3-6,9H2,1-2H3,(H,20,21)
InChIKeyUNFYMHUFLVFHSI-UHFFFAOYSA-N
XLogP3.81
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,7-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 82187586
7-fluoro-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 82187612
7-fluoro-3-methyl-5-(piperidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 82187611
7-ethyl-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 82187594
3-methyl-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid
CID 43621030
2-fluoro-4-[(4-methylpiperidin-1-yl)methyl]benzohydrazide
CID 171068502
3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943269
3-[(3,5-dimethylpiperidin-1-yl)methyl]-7-fluoro-1-benzofuran-2-carboxylic acid
CID 82187801
1-[(3-fluoro-5-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4022885
[2-fluoro-5-[(4-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 54970710
cyclohexyl-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 66777401
1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)ethanone
CID 43155094

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 7-fluoro-3-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid (CID 82187610) is 7-fluoro-3-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 7-fluoro-3-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 7-fluoro-3-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2c(F)cc(CN3CCC(C)CC3)cc12.
What is the InChIKey of 7-fluoro-3-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is UNFYMHUFLVFHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO3/c1-10-3-5-19(6-4-10)9-12-7-13-11(2)15(17(20)21)22-16(13)14(18)8-12/h7-8,10H,3-6,9H2,1-2H3,(H,20,21).
What are the key properties of 7-fluoro-3-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
7-fluoro-3-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 305.35 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 82187610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).