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

C14H19FN2O2 — CID 62824164

IUPAC2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C14H19FN2O2/c15-13-4-1-3-12(9-13)10-16-5-2-6-17(8-7-16)11-14(18)19/h1,3-4,9H,2,5-8,10-11H2,(H,18,19)
InChIKeyNURNFSHYFDPJIG-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.42
Rot. Bonds4

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

2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 62824164) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID62824164
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C14H19FN2O2/c15-13-4-1-3-12(9-13)10-16-5-2-6-17(8-7-16)11-14(18)19/h1,3-4,9H,2,5-8,10-11H2,(H,18,19)
InChIKeyNURNFSHYFDPJIG-UHFFFAOYSA-N
XLogP1.42
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
CID 82323099
2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62825223
2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061399
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide
CID 16618233
2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824857
1-(2-chloroethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane
CID 63387530
1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid
CID 163326429
2-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]acetic acid
CID 61196137
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid (CID 62824164) is 2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of 2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is NURNFSHYFDPJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2/c15-13-4-1-3-12(9-13)10-16-5-2-6-17(8-7-16)11-14(18)19/h1,3-4,9H,2,5-8,10-11H2,(H,18,19).
What are the key properties of 2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 266.32 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62824164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).