2-[[(4R)-1-(3-bromo-5-fluorobenzoyl)azepan-4-yl]-methylamino]acetic acid

C16H20BrFN2O3 — CID 129399231

IUPAC2-[[(4R)-1-(3-bromo-5-fluorobenzoyl)azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)[C@@H]1CCCN(C(=O)c2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C16H20BrFN2O3/c1-19(10-15(21)22)14-3-2-5-20(6-4-14)16(23)11-7-12(17)9-13(18)8-11/h7-9,14H,2-6,10H2,1H3,(H,21,22)/t14-/m1/s1
InChIKeyHPOOXGHACDYXBU-CQSZACIVSA-N
MW387.25 g/mol
LogP2.60
Rot. Bonds4

About 2-[[(4R)-1-(3-bromo-5-fluorobenzoyl)azepan-4-yl]-methylamino]acetic acid

2-[[(4R)-1-(3-bromo-5-fluorobenzoyl)azepan-4-yl]-methylamino]acetic acid (PubChem CID 129399231) has the molecular formula C16H20BrFN2O3 and a molecular weight of 387.25 g/mol. Its IUPAC name is 2-[[(4R)-1-(3-bromo-5-fluorobenzoyl)azepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(4R)-1-(3-bromo-5-fluorobenzoyl)azepan-4-yl]-methylamino]acetic acid
PubChem CID129399231
Molecular FormulaC16H20BrFN2O3
Molecular Weight387.25 g/mol
Exact Mass386.06
IUPAC Name2-[[(4R)-1-(3-bromo-5-fluorobenzoyl)azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)[C@@H]1CCCN(C(=O)c2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C16H20BrFN2O3/c1-19(10-15(21)22)14-3-2-5-20(6-4-14)16(23)11-7-12(17)9-13(18)8-11/h7-9,14H,2-6,10H2,1H3,(H,21,22)/t14-/m1/s1
InChIKeyHPOOXGHACDYXBU-CQSZACIVSA-N
XLogP2.60
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.25
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-1-(3-bromo-5-fluorobenzoyl)azepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(4R)-1-(3-bromo-5-fluorobenzoyl)azepan-4-yl]-methylamino]acetic acid (CID 129399231) is 2-[[(4R)-1-(3-bromo-5-fluorobenzoyl)azepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(4R)-1-(3-bromo-5-fluorobenzoyl)azepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(4R)-1-(3-bromo-5-fluorobenzoyl)azepan-4-yl]-methylamino]acetic acid is CN(CC(=O)O)[C@@H]1CCCN(C(=O)c2cc(F)cc(Br)c2)CC1.
What is the InChIKey of 2-[[(4R)-1-(3-bromo-5-fluorobenzoyl)azepan-4-yl]-methylamino]acetic acid?
The InChIKey is HPOOXGHACDYXBU-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20BrFN2O3/c1-19(10-15(21)22)14-3-2-5-20(6-4-14)16(23)11-7-12(17)9-13(18)8-11/h7-9,14H,2-6,10H2,1H3,(H,21,22)/t14-/m1/s1.
What are the key properties of 2-[[(4R)-1-(3-bromo-5-fluorobenzoyl)azepan-4-yl]-methylamino]acetic acid?
2-[[(4R)-1-(3-bromo-5-fluorobenzoyl)azepan-4-yl]-methylamino]acetic acid has a molecular weight of 387.25 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-1-(3-bromo-5-fluorobenzoyl)azepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 129399231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).