7a-[8-[3-(4-fluorophenoxy)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-3aH-isoindole-1,3-dione;hydrochloride

C24H28ClFN2O3 — CID 23298163

IUPAC7a-[8-[3-(4-fluorophenoxy)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-3aH-isoindole-1,3-dione;hydrochloride
SMILESCl.O=C1NC(=O)C2(C3CC4CCC(C3)N4CCCOc3ccc(F)cc3)C=CC=CC12
InChIInChI=1S/C24H27FN2O3.ClH/c25-17-5-9-20(10-6-17)30-13-3-12-27-18-7-8-19(27)15-16(14-18)24-11-2-1-4-21(24)22(28)26-23(24)29;/h1-2,4-6,9-11,16,18-19,21H,3,7-8,12-15H2,(H,26,28,29);1H
InChIKeyPHZZMFLMPIHBTK-UHFFFAOYSA-N
MW446.95 g/mol
LogP3.64
Rot. Bonds6

About 7a-[8-[3-(4-fluorophenoxy)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-3aH-isoindole-1,3-dione;hydrochloride

7a-[8-[3-(4-fluorophenoxy)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-3aH-isoindole-1,3-dione;hydrochloride (PubChem CID 23298163) has the molecular formula C24H28ClFN2O3 and a molecular weight of 446.95 g/mol. Its IUPAC name is 7a-[8-[3-(4-fluorophenoxy)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-3aH-isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name7a-[8-[3-(4-fluorophenoxy)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-3aH-isoindole-1,3-dione;hydrochloride
PubChem CID23298163
Molecular FormulaC24H28ClFN2O3
Molecular Weight446.95 g/mol
Exact Mass446.18
IUPAC Name7a-[8-[3-(4-fluorophenoxy)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-3aH-isoindole-1,3-dione;hydrochloride
SMILESCl.O=C1NC(=O)C2(C3CC4CCC(C3)N4CCCOc3ccc(F)cc3)C=CC=CC12
InChIInChI=1S/C24H27FN2O3.ClH/c25-17-5-9-20(10-6-17)30-13-3-12-27-18-7-8-19(27)15-16(14-18)24-11-2-1-4-21(24)22(28)26-23(24)29;/h1-2,4-6,9-11,16,18-19,21H,3,7-8,12-15H2,(H,26,28,29);1H
InChIKeyPHZZMFLMPIHBTK-UHFFFAOYSA-N
XLogP3.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.95
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7a-[8-[3-(4-fluorophenoxy)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-3aH-isoindole-1,3-dione;hydrochloride?
The IUPAC name of 7a-[8-[3-(4-fluorophenoxy)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-3aH-isoindole-1,3-dione;hydrochloride (CID 23298163) is 7a-[8-[3-(4-fluorophenoxy)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-3aH-isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 7a-[8-[3-(4-fluorophenoxy)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-3aH-isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 7a-[8-[3-(4-fluorophenoxy)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-3aH-isoindole-1,3-dione;hydrochloride is Cl.O=C1NC(=O)C2(C3CC4CCC(C3)N4CCCOc3ccc(F)cc3)C=CC=CC12.
What is the InChIKey of 7a-[8-[3-(4-fluorophenoxy)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-3aH-isoindole-1,3-dione;hydrochloride?
The InChIKey is PHZZMFLMPIHBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3.ClH/c25-17-5-9-20(10-6-17)30-13-3-12-27-18-7-8-19(27)15-16(14-18)24-11-2-1-4-21(24)22(28)26-23(24)29;/h1-2,4-6,9-11,16,18-19,21H,3,7-8,12-15H2,(H,26,28,29);1H.
What are the key properties of 7a-[8-[3-(4-fluorophenoxy)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-3aH-isoindole-1,3-dione;hydrochloride?
7a-[8-[3-(4-fluorophenoxy)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-3aH-isoindole-1,3-dione;hydrochloride has a molecular weight of 446.95 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-[8-[3-(4-fluorophenoxy)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-3aH-isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 23298163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).