1-(2,7-diazaspiro[4.4]nonan-2-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride

C18H24ClFN2O3 — CID 167781428

IUPAC1-(2,7-diazaspiro[4.4]nonan-2-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
SMILESCOc1ccc(C(=O)CCC(=O)N2CCC3(CCNC3)C2)cc1F.Cl
InChIInChI=1S/C18H23FN2O3.ClH/c1-24-16-4-2-13(10-14(16)19)15(22)3-5-17(23)21-9-7-18(12-21)6-8-20-11-18;/h2,4,10,20H,3,5-9,11-12H2,1H3;1H
InChIKeyGNSLBCOTDCDUKM-UHFFFAOYSA-N
MW370.85 g/mol
LogP2.43
Rot. Bonds5

About 1-(2,7-diazaspiro[4.4]nonan-2-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride

1-(2,7-diazaspiro[4.4]nonan-2-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride (PubChem CID 167781428) has the molecular formula C18H24ClFN2O3 and a molecular weight of 370.85 g/mol. Its IUPAC name is 1-(2,7-diazaspiro[4.4]nonan-2-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-(2,7-diazaspiro[4.4]nonan-2-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
PubChem CID167781428
Molecular FormulaC18H24ClFN2O3
Molecular Weight370.85 g/mol
Exact Mass370.15
IUPAC Name1-(2,7-diazaspiro[4.4]nonan-2-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
SMILESCOc1ccc(C(=O)CCC(=O)N2CCC3(CCNC3)C2)cc1F.Cl
InChIInChI=1S/C18H23FN2O3.ClH/c1-24-16-4-2-13(10-14(16)19)15(22)3-5-17(23)21-9-7-18(12-21)6-8-20-11-18;/h2,4,10,20H,3,5-9,11-12H2,1H3;1H
InChIKeyGNSLBCOTDCDUKM-UHFFFAOYSA-N
XLogP2.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.85
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,7-diazaspiro[4.4]nonan-2-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

1-(3-fluoro-4-methoxyphenyl)-4-(3-piperazin-1-ylpyrrolidin-1-yl)butane-1,4-dione
CID 120994324
1-(2,7-diazaspiro[4.5]decan-7-yl)-3-(3,4-dimethoxyphenyl)propan-1-one;hydrochloride
CID 154889893
1-(3-aminopiperidin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119378228
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119635965
1-(2,7-diazaspiro[4.4]nonan-2-yl)-2-(2-methoxyphenoxy)ethanone
CID 82038149
1-(4-cyclohexylpiperazin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 18456270
1-(2,7-diazaspiro[4.4]nonan-2-yl)-2-(4-fluorophenyl)ethanone
CID 82038211
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 120746928
methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 65096259
4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-pyrrolidin-3-ylbutanamide
CID 119450584
1-(2,7-diazaspiro[4.4]nonan-2-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 82038184
1-(3-fluoro-4-methoxyphenyl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 120956491

Frequently Asked Questions

What is the IUPAC name of 1-(2,7-diazaspiro[4.4]nonan-2-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride?
The IUPAC name of 1-(2,7-diazaspiro[4.4]nonan-2-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride (CID 167781428) is 1-(2,7-diazaspiro[4.4]nonan-2-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-(2,7-diazaspiro[4.4]nonan-2-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-(2,7-diazaspiro[4.4]nonan-2-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride is COc1ccc(C(=O)CCC(=O)N2CCC3(CCNC3)C2)cc1F.Cl.
What is the InChIKey of 1-(2,7-diazaspiro[4.4]nonan-2-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride?
The InChIKey is GNSLBCOTDCDUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O3.ClH/c1-24-16-4-2-13(10-14(16)19)15(22)3-5-17(23)21-9-7-18(12-21)6-8-20-11-18;/h2,4,10,20H,3,5-9,11-12H2,1H3;1H.
What are the key properties of 1-(2,7-diazaspiro[4.4]nonan-2-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride?
1-(2,7-diazaspiro[4.4]nonan-2-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride has a molecular weight of 370.85 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,7-diazaspiro[4.4]nonan-2-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 167781428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).