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

C15H21FN2O2 — CID 82323099

IUPAC3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C15H21FN2O2/c16-14-4-1-3-13(11-14)12-18-7-2-6-17(9-10-18)8-5-15(19)20/h1,3-4,11H,2,5-10,12H2,(H,19,20)
InChIKeyCSTBILUBLBTFBK-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.81
Rot. Bonds5

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

3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid (PubChem CID 82323099) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
PubChem CID82323099
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C15H21FN2O2/c16-14-4-1-3-13(11-14)12-18-7-2-6-17(9-10-18)8-5-15(19)20/h1,3-4,11H,2,5-10,12H2,(H,19,20)
InChIKeyCSTBILUBLBTFBK-UHFFFAOYSA-N
XLogP1.81
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824164
1-(2-chloroethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane
CID 63387530
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
3-(4-benzylpiperazin-1-yl)-1-(3-fluorophenyl)propan-1-one
CID 10294335
1-[(3-fluorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid
CID 90483959
3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 65053964
3-[4-(3-fluorophenyl)piperazin-1-yl]propanoic acid
CID 82119624
1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid
CID 163326429
3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028616
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310279
1-[(3-fluorophenyl)methyl]-3-hydroxyazetidine-3-carboxylic acid
CID 91012833
3-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]propanoic acid
CID 82486745

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid (CID 82323099) is 3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid is O=C(O)CCN1CCCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of 3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid?
The InChIKey is CSTBILUBLBTFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c16-14-4-1-3-13(11-14)12-18-7-2-6-17(9-10-18)8-5-15(19)20/h1,3-4,11H,2,5-10,12H2,(H,19,20).
What are the key properties of 3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid?
3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid has a molecular weight of 280.34 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid is sourced from PubChem (CID 82323099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).