2-[4-[1-(3-bromo-4-fluorophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid

C15H20BrFN2O2 — CID 65061543

IUPAC2-[4-[1-(3-bromo-4-fluorophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid
SMILESCC(c1ccc(F)c(Br)c1)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C15H20BrFN2O2/c1-11(12-3-4-14(17)13(16)9-12)19-6-2-5-18(7-8-19)10-15(20)21/h3-4,9,11H,2,5-8,10H2,1H3,(H,20,21)
InChIKeyGCRMPHGAXXCUMQ-UHFFFAOYSA-N
MW359.24 g/mol
LogP2.74
Rot. Bonds4

About 2-[4-[1-(3-bromo-4-fluorophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[1-(3-bromo-4-fluorophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 65061543) has the molecular formula C15H20BrFN2O2 and a molecular weight of 359.24 g/mol. Its IUPAC name is 2-[4-[1-(3-bromo-4-fluorophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(3-bromo-4-fluorophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID65061543
Molecular FormulaC15H20BrFN2O2
Molecular Weight359.24 g/mol
Exact Mass358.07
IUPAC Name2-[4-[1-(3-bromo-4-fluorophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid
SMILESCC(c1ccc(F)c(Br)c1)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C15H20BrFN2O2/c1-11(12-3-4-14(17)13(16)9-12)19-6-2-5-18(7-8-19)10-15(20)21/h3-4,9,11H,2,5-8,10H2,1H3,(H,20,21)
InChIKeyGCRMPHGAXXCUMQ-UHFFFAOYSA-N
XLogP2.74
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[1-(3,4-difluorophenyl)ethyl]piperazin-1-yl]acetic acid
CID 65055580
2-[4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]acetic acid
CID 65055581
2-[4-[1-(2-bromophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid
CID 65061644
2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824857
1-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
CID 65064656
2-[4-[1-(4-fluorophenyl)propyl]-1,4-diazepan-1-yl]acetic acid
CID 65061692
1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]piperazine;hydrochloride
CID 171168635
2-[4-[1-(1-ethylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]acetic acid
CID 65061839
2-(4-propan-2-yl-1,4-diazepan-1-yl)acetic acid
CID 62823989
2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]acetic acid
CID 106758949
2-(azepan-1-yl)-2-(3-bromo-4-fluorophenyl)acetic acid
CID 54914626
1-[1-(3-bromo-4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 65056516

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-bromo-4-fluorophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[1-(3-bromo-4-fluorophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid (CID 65061543) is 2-[4-[1-(3-bromo-4-fluorophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(3-bromo-4-fluorophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(3-bromo-4-fluorophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid is CC(c1ccc(F)c(Br)c1)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[1-(3-bromo-4-fluorophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is GCRMPHGAXXCUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2O2/c1-11(12-3-4-14(17)13(16)9-12)19-6-2-5-18(7-8-19)10-15(20)21/h3-4,9,11H,2,5-8,10H2,1H3,(H,20,21).
What are the key properties of 2-[4-[1-(3-bromo-4-fluorophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[1-(3-bromo-4-fluorophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 359.24 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3-bromo-4-fluorophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 65061543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).