3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone;hydrochloride

C18H26ClFN2O3 — CID 119636598

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone;hydrochloride
SMILESCOCCOCc1cc(C(=O)N2CCC3CCC(C2)N3)ccc1F.Cl
InChIInChI=1S/C18H25FN2O3.ClH/c1-23-8-9-24-12-14-10-13(2-5-17(14)19)18(22)21-7-6-15-3-4-16(11-21)20-15;/h2,5,10,15-16,20H,3-4,6-9,11-12H2,1H3;1H
InChIKeySGAJCPVMTZTNLQ-UHFFFAOYSA-N
MW372.87 g/mol
LogP2.38
Rot. Bonds6

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone;hydrochloride

3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone;hydrochloride (PubChem CID 119636598) has the molecular formula C18H26ClFN2O3 and a molecular weight of 372.87 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone;hydrochloride
PubChem CID119636598
Molecular FormulaC18H26ClFN2O3
Molecular Weight372.87 g/mol
Exact Mass372.16
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone;hydrochloride
SMILESCOCCOCc1cc(C(=O)N2CCC3CCC(C2)N3)ccc1F.Cl
InChIInChI=1S/C18H25FN2O3.ClH/c1-23-8-9-24-12-14-10-13(2-5-17(14)19)18(22)21-7-6-15-3-4-16(11-21)20-15;/h2,5,10,15-16,20H,3-4,6-9,11-12H2,1H3;1H
InChIKeySGAJCPVMTZTNLQ-UHFFFAOYSA-N
XLogP2.38
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone;hydrochloride
CID 119410771
[(3R)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone
CID 119410772
[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996957
[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]-piperazin-1-ylmethanone
CID 119401463
[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone
CID 99596896
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-fluoro-3-(2-methoxyethoxymethyl)benzamide;hydrochloride
CID 119456779
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
CID 86780037
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[4-fluoro-3-(methoxymethyl)phenyl]methanone
CID 124589244
3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(methoxymethyl)phenyl]methanone
CID 119639155
[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119649914
[2-(aminomethyl)piperidin-1-yl]-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone
CID 119467493
3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methanone
CID 119637053

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone;hydrochloride?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone;hydrochloride (CID 119636598) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone;hydrochloride?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone;hydrochloride is COCCOCc1cc(C(=O)N2CCC3CCC(C2)N3)ccc1F.Cl.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone;hydrochloride?
The InChIKey is SGAJCPVMTZTNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O3.ClH/c1-23-8-9-24-12-14-10-13(2-5-17(14)19)18(22)21-7-6-15-3-4-16(11-21)20-15;/h2,5,10,15-16,20H,3-4,6-9,11-12H2,1H3;1H.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone;hydrochloride?
3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone;hydrochloride has a molecular weight of 372.87 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119636598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).