2-(3-fluorophenyl)-1-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1,4-diazepan-1-yl]ethanone

C19H23FN2O3 — CID 138386689

IUPAC2-(3-fluorophenyl)-1-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1cccc(F)c1)N1CCCN(Cc2ccc(CO)o2)CC1
InChIInChI=1S/C19H23FN2O3/c20-16-4-1-3-15(11-16)12-19(24)22-8-2-7-21(9-10-22)13-17-5-6-18(14-23)25-17/h1,3-6,11,23H,2,7-10,12-14H2
InChIKeyHWVDTCIRYILICG-UHFFFAOYSA-N
MW346.40 g/mol
LogP2.19
Rot. Bonds5

About 2-(3-fluorophenyl)-1-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1,4-diazepan-1-yl]ethanone

2-(3-fluorophenyl)-1-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 138386689) has the molecular formula C19H23FN2O3 and a molecular weight of 346.40 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID138386689
Molecular FormulaC19H23FN2O3
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name2-(3-fluorophenyl)-1-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1cccc(F)c1)N1CCCN(Cc2ccc(CO)o2)CC1
InChIInChI=1S/C19H23FN2O3/c20-16-4-1-3-15(11-16)12-19(24)22-8-2-7-21(9-10-22)13-17-5-6-18(14-23)25-17/h1,3-6,11,23H,2,7-10,12-14H2
InChIKeyHWVDTCIRYILICG-UHFFFAOYSA-N
XLogP2.19
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-fluorophenyl)-1-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

2-[[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]methyl]-5-hydroxypyran-4-one
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CID 9118318
1-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
CID 119306834
2-(3-fluorophenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 110709212
2-(3-fluorophenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 113073970
methyl 5-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3758831
5-[[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]methyl]-1H-pyridin-2-one
CID 110730705
2-(3-fluorophenyl)-1-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone
CID 137345506
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
3-(3-fluorophenyl)-1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110670217

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1,4-diazepan-1-yl]ethanone (CID 138386689) is 2-(3-fluorophenyl)-1-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1,4-diazepan-1-yl]ethanone is O=C(Cc1cccc(F)c1)N1CCCN(Cc2ccc(CO)o2)CC1.
What is the InChIKey of 2-(3-fluorophenyl)-1-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is HWVDTCIRYILICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O3/c20-16-4-1-3-15(11-16)12-19(24)22-8-2-7-21(9-10-22)13-17-5-6-18(14-23)25-17/h1,3-6,11,23H,2,7-10,12-14H2.
What are the key properties of 2-(3-fluorophenyl)-1-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1,4-diazepan-1-yl]ethanone?
2-(3-fluorophenyl)-1-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 346.40 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-[4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 138386689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).