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

C14H18F2N2O2 — CID 65061399

IUPAC2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H18F2N2O2/c15-12-3-2-11(8-13(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)
InChIKeyWGVXFLASRNQQBC-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.56
Rot. Bonds4

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

2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 65061399) has the molecular formula C14H18F2N2O2 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID65061399
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H18F2N2O2/c15-12-3-2-11(8-13(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)
InChIKeyWGVXFLASRNQQBC-UHFFFAOYSA-N
XLogP1.56
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824857
2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824164
3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 65053964
2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823379
2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62825223
2-[4-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061983
2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 62823811
2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid
CID 114012213
2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid
CID 170226705
1-[(3,4-difluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
CID 56886709
CID 156826779
CID 156826779
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid (CID 65061399) is 2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is WGVXFLASRNQQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c15-12-3-2-11(8-13(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-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 284.31 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 65061399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).