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

C16H23FN2O2 — CID 82323016

IUPAC3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropanoic acid
SMILESCC(CN1CCCN(Cc2ccc(F)cc2)CC1)C(=O)O
InChIInChI=1S/C16H23FN2O2/c1-13(16(20)21)11-18-7-2-8-19(10-9-18)12-14-3-5-15(17)6-4-14/h3-6,13H,2,7-12H2,1H3,(H,20,21)
InChIKeyYDLQUNMPQXNEND-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.05
Rot. Bonds5

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

3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropanoic acid (PubChem CID 82323016) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropanoic acid
PubChem CID82323016
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropanoic acid
SMILESCC(CN1CCCN(Cc2ccc(F)cc2)CC1)C(=O)O
InChIInChI=1S/C16H23FN2O2/c1-13(16(20)21)11-18-7-2-8-19(10-9-18)12-14-3-5-15(17)6-4-14/h3-6,13H,2,7-12H2,1H3,(H,20,21)
InChIKeyYDLQUNMPQXNEND-UHFFFAOYSA-N
XLogP2.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
CID 82323010
2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methylpropyl)acetamide
CID 30673207
1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195
(2S)-2-methyl-3-pyrrolidin-1-ylpropanoic acid
CID 51704154
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981
(4-fluorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 24724346
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol
CID 110932473
2-methyl-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid
CID 82323085
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
1-[(4-fluorophenyl)methyl]-4-methyliodanuidyl-1,4-diazepane
CID 168949910
3-(4-benzylpiperazin-1-yl)-2-methyl-1-(4-methylphenyl)propan-1-one
CID 12952312
(2S)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanoic acid
CID 129415016

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropanoic acid (CID 82323016) is 3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropanoic acid is CC(CN1CCCN(Cc2ccc(F)cc2)CC1)C(=O)O.
What is the InChIKey of 3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropanoic acid?
The InChIKey is YDLQUNMPQXNEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-13(16(20)21)11-18-7-2-8-19(10-9-18)12-14-3-5-15(17)6-4-14/h3-6,13H,2,7-12H2,1H3,(H,20,21).
What are the key properties of 3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropanoic acid?
3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropanoic acid has a molecular weight of 294.37 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 82323016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).