2-(3-fluorophenyl)-1-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone

C19H27FN2O2 — CID 137345506

IUPAC2-(3-fluorophenyl)-1-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1cccc(F)c1)N1CCCN(CCC2CCOC2)CC1
InChIInChI=1S/C19H27FN2O2/c20-18-4-1-3-17(13-18)14-19(23)22-8-2-7-21(10-11-22)9-5-16-6-12-24-15-16/h1,3-4,13,16H,2,5-12,14-15H2
InChIKeyHSSIBVAXYBDURD-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.33
Rot. Bonds5

About 2-(3-fluorophenyl)-1-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone

2-(3-fluorophenyl)-1-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 137345506) has the molecular formula C19H27FN2O2 and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone
PubChem CID137345506
Molecular FormulaC19H27FN2O2
Molecular Weight334.44 g/mol
Exact Mass334.21
IUPAC Name2-(3-fluorophenyl)-1-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1cccc(F)c1)N1CCCN(CCC2CCOC2)CC1
InChIInChI=1S/C19H27FN2O2/c20-18-4-1-3-17(13-18)14-19(23)22-8-2-7-21(10-11-22)9-5-16-6-12-24-15-16/h1,3-4,13,16H,2,5-12,14-15H2
InChIKeyHSSIBVAXYBDURD-UHFFFAOYSA-N
XLogP2.33
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluorophenyl)-1-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 124505549
2-(3-fluorophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 9118318
1-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
CID 119306834
2-(3-fluorophenyl)-1-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 138386689
1,3-benzodioxol-5-yl-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 137340675
2-cyclopent-2-en-1-yl-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 71979323
1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113073822
1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone
CID 97377913
1-[4-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 155996536
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817138
5-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110809733
2-(3-fluorophenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110809747

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone (CID 137345506) is 2-(3-fluorophenyl)-1-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone is O=C(Cc1cccc(F)c1)N1CCCN(CCC2CCOC2)CC1.
What is the InChIKey of 2-(3-fluorophenyl)-1-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is HSSIBVAXYBDURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O2/c20-18-4-1-3-17(13-18)14-19(23)22-8-2-7-21(10-11-22)9-5-16-6-12-24-15-16/h1,3-4,13,16H,2,5-12,14-15H2.
What are the key properties of 2-(3-fluorophenyl)-1-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone?
2-(3-fluorophenyl)-1-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 334.44 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 137345506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).