9-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one;hydrochloride

C22H25ClFN3O4 — CID 172911519

IUPAC9-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one;hydrochloride
SMILESCl.NCCc1ccc(Oc2ccc(F)c(C(=O)N3CCCC4(CNC(=O)O4)C3)c2)cc1
InChIInChI=1S/C22H24FN3O4.ClH/c23-19-7-6-17(29-16-4-2-15(3-5-16)8-10-24)12-18(19)20(27)26-11-1-9-22(14-26)13-25-21(28)30-22;/h2-7,12H,1,8-11,13-14,24H2,(H,25,28);1H
InChIKeyWPPWQABSXZYUMK-UHFFFAOYSA-N
MW449.91 g/mol
LogP3.26
Rot. Bonds5

About 9-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one;hydrochloride

9-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one;hydrochloride (PubChem CID 172911519) has the molecular formula C22H25ClFN3O4 and a molecular weight of 449.91 g/mol. Its IUPAC name is 9-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one;hydrochloride.

Molecular Properties

Compound Name9-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one;hydrochloride
PubChem CID172911519
Molecular FormulaC22H25ClFN3O4
Molecular Weight449.91 g/mol
Exact Mass449.15
IUPAC Name9-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one;hydrochloride
SMILESCl.NCCc1ccc(Oc2ccc(F)c(C(=O)N3CCCC4(CNC(=O)O4)C3)c2)cc1
InChIInChI=1S/C22H24FN3O4.ClH/c23-19-7-6-17(29-16-4-2-15(3-5-16)8-10-24)12-18(19)20(27)26-11-1-9-22(14-26)13-25-21(28)30-22;/h2-7,12H,1,8-11,13-14,24H2,(H,25,28);1H
InChIKeyWPPWQABSXZYUMK-UHFFFAOYSA-N
XLogP3.26
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one;hydrochloride with MolForge

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Related Compounds

[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methanone
CID 172661402
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;hydrochloride
CID 172909964
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 171388740
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 171388878
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 171907703
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;dihydrochloride
CID 172910380
methyl 1-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]piperidine-4-carboxylate;hydrochloride
CID 171991943
[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone;hydrochloride
CID 172911503
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 171912406
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 171388917
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone
CID 172659164
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-imidazol-1-ylpyrrolidin-1-yl)methanone
CID 171386030

Frequently Asked Questions

What is the IUPAC name of 9-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one;hydrochloride?
The IUPAC name of 9-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one;hydrochloride (CID 172911519) is 9-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one;hydrochloride.
What is the SMILES notation for 9-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one;hydrochloride?
The canonical SMILES for 9-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one;hydrochloride is Cl.NCCc1ccc(Oc2ccc(F)c(C(=O)N3CCCC4(CNC(=O)O4)C3)c2)cc1.
What is the InChIKey of 9-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one;hydrochloride?
The InChIKey is WPPWQABSXZYUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4.ClH/c23-19-7-6-17(29-16-4-2-15(3-5-16)8-10-24)12-18(19)20(27)26-11-1-9-22(14-26)13-25-21(28)30-22;/h2-7,12H,1,8-11,13-14,24H2,(H,25,28);1H.
What are the key properties of 9-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one;hydrochloride?
9-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one;hydrochloride has a molecular weight of 449.91 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one;hydrochloride is sourced from PubChem (CID 172911519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).