8-[2-(3-fluorophenyl)acetyl]-1-oxa-4,8-diazacycloundecan-5-one

C16H21FN2O3 — CID 110201618

IUPAC8-[2-(3-fluorophenyl)acetyl]-1-oxa-4,8-diazacycloundecan-5-one
SMILESO=C1CCN(C(=O)Cc2cccc(F)c2)CCCOCCN1
InChIInChI=1S/C16H21FN2O3/c17-14-4-1-3-13(11-14)12-16(21)19-7-2-9-22-10-6-18-15(20)5-8-19/h1,3-4,11H,2,5-10,12H2,(H,18,20)
InChIKeyPWSIWSGZQRGFFW-UHFFFAOYSA-N
MW308.35 g/mol
LogP1.12
Rot. Bonds2

About 8-[2-(3-fluorophenyl)acetyl]-1-oxa-4,8-diazacycloundecan-5-one

8-[2-(3-fluorophenyl)acetyl]-1-oxa-4,8-diazacycloundecan-5-one (PubChem CID 110201618) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is 8-[2-(3-fluorophenyl)acetyl]-1-oxa-4,8-diazacycloundecan-5-one.

Molecular Properties

Compound Name8-[2-(3-fluorophenyl)acetyl]-1-oxa-4,8-diazacycloundecan-5-one
PubChem CID110201618
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name8-[2-(3-fluorophenyl)acetyl]-1-oxa-4,8-diazacycloundecan-5-one
SMILESO=C1CCN(C(=O)Cc2cccc(F)c2)CCCOCCN1
InChIInChI=1S/C16H21FN2O3/c17-14-4-1-3-13(11-14)12-16(21)19-7-2-9-22-10-6-18-15(20)5-8-19/h1,3-4,11H,2,5-10,12H2,(H,18,20)
InChIKeyPWSIWSGZQRGFFW-UHFFFAOYSA-N
XLogP1.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110809733
1-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
CID 119306834
3-(3-fluorophenyl)-1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110670217
2-(3-fluorophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 9118318
3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110809736
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817138
2-(3-fluorophenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110809747
2-(3-fluorophenyl)-1-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 124505549
2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809742
2-(3-fluorophenyl)-1-(1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 110203850
1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110799345
3-(3-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110604595

Frequently Asked Questions

What is the IUPAC name of 8-[2-(3-fluorophenyl)acetyl]-1-oxa-4,8-diazacycloundecan-5-one?
The IUPAC name of 8-[2-(3-fluorophenyl)acetyl]-1-oxa-4,8-diazacycloundecan-5-one (CID 110201618) is 8-[2-(3-fluorophenyl)acetyl]-1-oxa-4,8-diazacycloundecan-5-one.
What is the SMILES notation for 8-[2-(3-fluorophenyl)acetyl]-1-oxa-4,8-diazacycloundecan-5-one?
The canonical SMILES for 8-[2-(3-fluorophenyl)acetyl]-1-oxa-4,8-diazacycloundecan-5-one is O=C1CCN(C(=O)Cc2cccc(F)c2)CCCOCCN1.
What is the InChIKey of 8-[2-(3-fluorophenyl)acetyl]-1-oxa-4,8-diazacycloundecan-5-one?
The InChIKey is PWSIWSGZQRGFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3/c17-14-4-1-3-13(11-14)12-16(21)19-7-2-9-22-10-6-18-15(20)5-8-19/h1,3-4,11H,2,5-10,12H2,(H,18,20).
What are the key properties of 8-[2-(3-fluorophenyl)acetyl]-1-oxa-4,8-diazacycloundecan-5-one?
8-[2-(3-fluorophenyl)acetyl]-1-oxa-4,8-diazacycloundecan-5-one has a molecular weight of 308.35 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3-fluorophenyl)acetyl]-1-oxa-4,8-diazacycloundecan-5-one is sourced from PubChem (CID 110201618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).