5-[2-(4-fluorophenoxy)acetyl]-4-phenyl-1,5-diazacycloundecan-2-one

C23H27FN2O3 — CID 110202191

IUPAC5-[2-(4-fluorophenoxy)acetyl]-4-phenyl-1,5-diazacycloundecan-2-one
SMILESO=C1CC(c2ccccc2)N(C(=O)COc2ccc(F)cc2)CCCCCCN1
InChIInChI=1S/C23H27FN2O3/c24-19-10-12-20(13-11-19)29-17-23(28)26-15-7-2-1-6-14-25-22(27)16-21(26)18-8-4-3-5-9-18/h3-5,8-13,21H,1-2,6-7,14-17H2,(H,25,27)
InChIKeyGSWHRRCZBYAUFI-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.85
Rot. Bonds4

About 5-[2-(4-fluorophenoxy)acetyl]-4-phenyl-1,5-diazacycloundecan-2-one

5-[2-(4-fluorophenoxy)acetyl]-4-phenyl-1,5-diazacycloundecan-2-one (PubChem CID 110202191) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is 5-[2-(4-fluorophenoxy)acetyl]-4-phenyl-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-[2-(4-fluorophenoxy)acetyl]-4-phenyl-1,5-diazacycloundecan-2-one
PubChem CID110202191
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name5-[2-(4-fluorophenoxy)acetyl]-4-phenyl-1,5-diazacycloundecan-2-one
SMILESO=C1CC(c2ccccc2)N(C(=O)COc2ccc(F)cc2)CCCCCCN1
InChIInChI=1S/C23H27FN2O3/c24-19-10-12-20(13-11-19)29-17-23(28)26-15-7-2-1-6-14-25-22(27)16-21(26)18-8-4-3-5-9-18/h3-5,8-13,21H,1-2,6-7,14-17H2,(H,25,27)
InChIKeyGSWHRRCZBYAUFI-UHFFFAOYSA-N
XLogP3.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-5-(3-phenylpropanoyl)-1,5-diazacycloundecan-2-one
CID 110202198
5-(2-cyclopentylacetyl)-4-phenyl-1,5-diazecan-2-one
CID 110200135
(7S)-7-phenyl-1-[2-[2-(trifluoromethyl)phenoxy]acetyl]-1,4-diazepan-5-one
CID 94130900
4-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 51338970
N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]cyclohexanecarboxamide
CID 110200185
1-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]-3-phenylurea
CID 110200269
2-phenoxy-1-(2-phenylpiperazin-1-yl)ethanone
CID 82251696
N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]-2-pyridin-4-ylacetamide
CID 110200231
2-(2,5-dioxopyrrolidin-1-yl)-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]acetamide
CID 110200267
2-cyclopentyl-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]acetamide
CID 110202264
6-[(2S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-1H-pyrimidin-2-one
CID 125010069
N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 110200266

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenoxy)acetyl]-4-phenyl-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-[2-(4-fluorophenoxy)acetyl]-4-phenyl-1,5-diazacycloundecan-2-one (CID 110202191) is 5-[2-(4-fluorophenoxy)acetyl]-4-phenyl-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-[2-(4-fluorophenoxy)acetyl]-4-phenyl-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-[2-(4-fluorophenoxy)acetyl]-4-phenyl-1,5-diazacycloundecan-2-one is O=C1CC(c2ccccc2)N(C(=O)COc2ccc(F)cc2)CCCCCCN1.
What is the InChIKey of 5-[2-(4-fluorophenoxy)acetyl]-4-phenyl-1,5-diazacycloundecan-2-one?
The InChIKey is GSWHRRCZBYAUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3/c24-19-10-12-20(13-11-19)29-17-23(28)26-15-7-2-1-6-14-25-22(27)16-21(26)18-8-4-3-5-9-18/h3-5,8-13,21H,1-2,6-7,14-17H2,(H,25,27).
What are the key properties of 5-[2-(4-fluorophenoxy)acetyl]-4-phenyl-1,5-diazacycloundecan-2-one?
5-[2-(4-fluorophenoxy)acetyl]-4-phenyl-1,5-diazacycloundecan-2-one has a molecular weight of 398.48 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenoxy)acetyl]-4-phenyl-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110202191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).