2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]azepan-4-yl]-methylamino]acetic acid

C21H27FN2O3 — CID 122043322

IUPAC2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]azepan-4-yl]-methylamino]acetic acid
SMILESCc1cc(F)ccc1-c1ccc(CN2CCCC(N(C)CC(=O)O)CC2)o1
InChIInChI=1S/C21H27FN2O3/c1-15-12-16(22)5-7-19(15)20-8-6-18(27-20)13-24-10-3-4-17(9-11-24)23(2)14-21(25)26/h5-8,12,17H,3-4,9-11,13-14H2,1-2H3,(H,25,26)
InChIKeyDWDZBQLOXKNPME-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.77
Rot. Bonds6

About 2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]azepan-4-yl]-methylamino]acetic acid

2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]azepan-4-yl]-methylamino]acetic acid (PubChem CID 122043322) has the molecular formula C21H27FN2O3 and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]azepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]azepan-4-yl]-methylamino]acetic acid
PubChem CID122043322
Molecular FormulaC21H27FN2O3
Molecular Weight374.46 g/mol
Exact Mass374.20
IUPAC Name2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]azepan-4-yl]-methylamino]acetic acid
SMILESCc1cc(F)ccc1-c1ccc(CN2CCCC(N(C)CC(=O)O)CC2)o1
InChIInChI=1S/C21H27FN2O3/c1-15-12-16(22)5-7-19(15)20-8-6-18(27-20)13-24-10-3-4-17(9-11-24)23(2)14-21(25)26/h5-8,12,17H,3-4,9-11,13-14H2,1-2H3,(H,25,26)
InChIKeyDWDZBQLOXKNPME-UHFFFAOYSA-N
XLogP3.77
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]azepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]azepan-4-yl]-methylamino]acetic acid (CID 122043322) is 2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]azepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]azepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]azepan-4-yl]-methylamino]acetic acid is Cc1cc(F)ccc1-c1ccc(CN2CCCC(N(C)CC(=O)O)CC2)o1.
What is the InChIKey of 2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]azepan-4-yl]-methylamino]acetic acid?
The InChIKey is DWDZBQLOXKNPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3/c1-15-12-16(22)5-7-19(15)20-8-6-18(27-20)13-24-10-3-4-17(9-11-24)23(2)14-21(25)26/h5-8,12,17H,3-4,9-11,13-14H2,1-2H3,(H,25,26).
What are the key properties of 2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]azepan-4-yl]-methylamino]acetic acid?
2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]azepan-4-yl]-methylamino]acetic acid has a molecular weight of 374.46 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]azepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 122043322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).