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

C14H18BrFN2O2 — CID 62824857

IUPAC2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C14H18BrFN2O2/c15-12-8-11(2-3-13(12)16)9-17-4-1-5-18(7-6-17)10-14(19)20/h2-3,8H,1,4-7,9-10H2,(H,19,20)
InChIKeyQFSPGEYNVKARHJ-UHFFFAOYSA-N
MW345.21 g/mol
LogP2.18
Rot. Bonds4

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

2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 62824857) has the molecular formula C14H18BrFN2O2 and a molecular weight of 345.21 g/mol. Its IUPAC name is 2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID62824857
Molecular FormulaC14H18BrFN2O2
Molecular Weight345.21 g/mol
Exact Mass344.05
IUPAC Name2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C14H18BrFN2O2/c15-12-8-11(2-3-13(12)16)9-17-4-1-5-18(7-6-17)10-14(19)20/h2-3,8H,1,4-7,9-10H2,(H,19,20)
InChIKeyQFSPGEYNVKARHJ-UHFFFAOYSA-N
XLogP2.18
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061399
4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid
CID 142781841
2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanethioamide
CID 63336214
2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824164
2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62825223
2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 3819506
2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-chlorophenyl)acetamide
CID 74224746
2-[4-[1-(3-bromo-4-fluorophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid
CID 65061543
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpiperazine
CID 765192
1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 63137125
1-[(3-bromo-4-fluorophenyl)methyl]-4-cyclopropylpiperazine
CID 47646907
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylazepane
CID 63623198

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid (CID 62824857) is 2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(Cc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is QFSPGEYNVKARHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O2/c15-12-8-11(2-3-13(12)16)9-17-4-1-5-18(7-6-17)10-14(19)20/h2-3,8H,1,4-7,9-10H2,(H,19,20).
What are the key properties of 2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 345.21 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62824857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).