[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;hydrochloride

C23H28ClFN2O4 — CID 172909964

IUPAC[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;hydrochloride
SMILESCl.NCCc1ccc(Oc2ccc(F)c(C(=O)N3CCC4(CC3)CC(O)CO4)c2)cc1
InChIInChI=1S/C23H27FN2O4.ClH/c24-21-6-5-19(30-18-3-1-16(2-4-18)7-10-25)13-20(21)22(28)26-11-8-23(9-12-26)14-17(27)15-29-23;/h1-6,13,17,27H,7-12,14-15,25H2;1H
InChIKeyMZVAENROGFDDCN-UHFFFAOYSA-N
MW450.94 g/mol
LogP3.30
Rot. Bonds5

About [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;hydrochloride

[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;hydrochloride (PubChem CID 172909964) has the molecular formula C23H28ClFN2O4 and a molecular weight of 450.94 g/mol. Its IUPAC name is [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;hydrochloride
PubChem CID172909964
Molecular FormulaC23H28ClFN2O4
Molecular Weight450.94 g/mol
Exact Mass450.17
IUPAC Name[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;hydrochloride
SMILESCl.NCCc1ccc(Oc2ccc(F)c(C(=O)N3CCC4(CC3)CC(O)CO4)c2)cc1
InChIInChI=1S/C23H27FN2O4.ClH/c24-21-6-5-19(30-18-3-1-16(2-4-18)7-10-25)13-20(21)22(28)26-11-8-23(9-12-26)14-17(27)15-29-23;/h1-6,13,17,27H,7-12,14-15,25H2;1H
InChIKeyMZVAENROGFDDCN-UHFFFAOYSA-N
XLogP3.30
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl)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

Frequently Asked Questions

What is the IUPAC name of [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;hydrochloride?
The IUPAC name of [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;hydrochloride (CID 172909964) is [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;hydrochloride.
What is the SMILES notation for [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;hydrochloride?
The canonical SMILES for [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;hydrochloride is Cl.NCCc1ccc(Oc2ccc(F)c(C(=O)N3CCC4(CC3)CC(O)CO4)c2)cc1.
What is the InChIKey of [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;hydrochloride?
The InChIKey is MZVAENROGFDDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4.ClH/c24-21-6-5-19(30-18-3-1-16(2-4-18)7-10-25)13-20(21)22(28)26-11-8-23(9-12-26)14-17(27)15-29-23;/h1-6,13,17,27H,7-12,14-15,25H2;1H.
What are the key properties of [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;hydrochloride?
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;hydrochloride has a molecular weight of 450.94 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;hydrochloride is sourced from PubChem (CID 172909964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).