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

C13H17FN2O2 — CID 54890531

IUPAC2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid
SMILESO=C(O)C(c1ccc(F)cc1)N1CCCNCC1
InChIInChI=1S/C13H17FN2O2/c14-11-4-2-10(3-5-11)12(13(17)18)16-8-1-6-15-7-9-16/h2-5,12,15H,1,6-9H2,(H,17,18)
InChIKeyNIXKGMDZXSUIQZ-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.25
Rot. Bonds3

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

2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid (PubChem CID 54890531) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid
PubChem CID54890531
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid
SMILESO=C(O)C(c1ccc(F)cc1)N1CCCNCC1
InChIInChI=1S/C13H17FN2O2/c14-11-4-2-10(3-5-11)12(13(17)18)16-8-1-6-15-7-9-16/h2-5,12,15H,1,6-9H2,(H,17,18)
InChIKeyNIXKGMDZXSUIQZ-UHFFFAOYSA-N
XLogP1.25
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4-diazepan-1-yl)-2-phenylacetic acid
CID 54890245
2-(1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)acetic acid
CID 60994101
(2S)-2-phenyl-2-piperazin-1-ylacetic acid
CID 93409057
2-(4-bromophenyl)-2-piperazin-1-ylacetic acid
CID 11145832
(2S)-2-(4-fluorophenyl)-2-(4-oxopiperidin-1-yl)acetic acid
CID 25418490
2-(1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid
CID 54890579
2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 60994386
2-(4-acetylphenyl)-2-(1,4,7,10-tetrazacyclododec-1-yl)acetic acid
CID 118413005
2-(5-bromo-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetic acid
CID 54890387
2-piperazin-1-yl-2-(3,4,5-trifluorophenyl)acetic acid
CID 55148515
(2S)-2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135011
2-(3-chloro-4-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetic acid
CID 65026467

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid (CID 54890531) is 2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid is O=C(O)C(c1ccc(F)cc1)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid?
The InChIKey is NIXKGMDZXSUIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c14-11-4-2-10(3-5-11)12(13(17)18)16-8-1-6-15-7-9-16/h2-5,12,15H,1,6-9H2,(H,17,18).
What are the key properties of 2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid?
2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid has a molecular weight of 252.29 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid is sourced from PubChem (CID 54890531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).