2-[[1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]azepan-4-yl]-methylamino]acetic acid

C18H23ClFN5O2 — CID 122043530

IUPAC2-[[1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(Cc2cn(-c3ccc(F)cc3Cl)nn2)CC1
InChIInChI=1S/C18H23ClFN5O2/c1-23(12-18(26)27)15-3-2-7-24(8-6-15)10-14-11-25(22-21-14)17-5-4-13(20)9-16(17)19/h4-5,9,11,15H,2-3,6-8,10,12H2,1H3,(H,26,27)
InChIKeySQOJNAOAKRKSFD-UHFFFAOYSA-N
MW395.87 g/mol
LogP2.43
Rot. Bonds6

About 2-[[1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]azepan-4-yl]-methylamino]acetic acid

2-[[1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]azepan-4-yl]-methylamino]acetic acid (PubChem CID 122043530) has the molecular formula C18H23ClFN5O2 and a molecular weight of 395.87 g/mol. Its IUPAC name is 2-[[1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]azepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]azepan-4-yl]-methylamino]acetic acid
PubChem CID122043530
Molecular FormulaC18H23ClFN5O2
Molecular Weight395.87 g/mol
Exact Mass395.15
IUPAC Name2-[[1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(Cc2cn(-c3ccc(F)cc3Cl)nn2)CC1
InChIInChI=1S/C18H23ClFN5O2/c1-23(12-18(26)27)15-3-2-7-24(8-6-15)10-14-11-25(22-21-14)17-5-4-13(20)9-16(17)19/h4-5,9,11,15H,2-3,6-8,10,12H2,1H3,(H,26,27)
InChIKeySQOJNAOAKRKSFD-UHFFFAOYSA-N
XLogP2.43
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]azepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]azepan-4-yl]-methylamino]acetic acid (CID 122043530) is 2-[[1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]azepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]azepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]azepan-4-yl]-methylamino]acetic acid is CN(CC(=O)O)C1CCCN(Cc2cn(-c3ccc(F)cc3Cl)nn2)CC1.
What is the InChIKey of 2-[[1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]azepan-4-yl]-methylamino]acetic acid?
The InChIKey is SQOJNAOAKRKSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN5O2/c1-23(12-18(26)27)15-3-2-7-24(8-6-15)10-14-11-25(22-21-14)17-5-4-13(20)9-16(17)19/h4-5,9,11,15H,2-3,6-8,10,12H2,1H3,(H,26,27).
What are the key properties of 2-[[1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]azepan-4-yl]-methylamino]acetic acid?
2-[[1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]azepan-4-yl]-methylamino]acetic acid has a molecular weight of 395.87 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]azepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 122043530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).