2-[4-[1-(4-fluorophenyl)propyl]-1,4-diazepan-1-yl]acetic acid

C16H23FN2O2 — CID 65061692

IUPAC2-[4-[1-(4-fluorophenyl)propyl]-1,4-diazepan-1-yl]acetic acid
SMILESCCC(c1ccc(F)cc1)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C16H23FN2O2/c1-2-15(13-4-6-14(17)7-5-13)19-9-3-8-18(10-11-19)12-16(20)21/h4-7,15H,2-3,8-12H2,1H3,(H,20,21)
InChIKeyAOEGYJBYZZRBSJ-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.37
Rot. Bonds5

About 2-[4-[1-(4-fluorophenyl)propyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[1-(4-fluorophenyl)propyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 65061692) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-[4-[1-(4-fluorophenyl)propyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(4-fluorophenyl)propyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID65061692
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name2-[4-[1-(4-fluorophenyl)propyl]-1,4-diazepan-1-yl]acetic acid
SMILESCCC(c1ccc(F)cc1)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C16H23FN2O2/c1-2-15(13-4-6-14(17)7-5-13)19-9-3-8-18(10-11-19)12-16(20)21/h4-7,15H,2-3,8-12H2,1H3,(H,20,21)
InChIKeyAOEGYJBYZZRBSJ-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-fluorophenyl)propyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[1-(4-fluorophenyl)propyl]-1,4-diazepan-1-yl]acetic acid (CID 65061692) is 2-[4-[1-(4-fluorophenyl)propyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(4-fluorophenyl)propyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(4-fluorophenyl)propyl]-1,4-diazepan-1-yl]acetic acid is CCC(c1ccc(F)cc1)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[1-(4-fluorophenyl)propyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is AOEGYJBYZZRBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-2-15(13-4-6-14(17)7-5-13)19-9-3-8-18(10-11-19)12-16(20)21/h4-7,15H,2-3,8-12H2,1H3,(H,20,21).
What are the key properties of 2-[4-[1-(4-fluorophenyl)propyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[1-(4-fluorophenyl)propyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 294.37 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-fluorophenyl)propyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 65061692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).