2-[(4-fluorophenyl)methyl]-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]

C25H31FN2O — CID 97412953

IUPAC2-[(4-fluorophenyl)methyl]-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]
SMILESFc1ccc(CN2Cc3ccccc3C3(CCN(C4CCOCC4)CC3)C2)cc1
InChIInChI=1S/C25H31FN2O/c26-22-7-5-20(6-8-22)17-27-18-21-3-1-2-4-24(21)25(19-27)11-13-28(14-12-25)23-9-15-29-16-10-23/h1-8,23H,9-19H2
InChIKeyCXFOZSBEJSYSRO-UHFFFAOYSA-N
MW394.53 g/mol
LogP4.35
Rot. Bonds3

About 2-[(4-fluorophenyl)methyl]-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]

2-[(4-fluorophenyl)methyl]-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine] (PubChem CID 97412953) has the molecular formula C25H31FN2O and a molecular weight of 394.53 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine].

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]
PubChem CID97412953
Molecular FormulaC25H31FN2O
Molecular Weight394.53 g/mol
Exact Mass394.24
IUPAC Name2-[(4-fluorophenyl)methyl]-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]
SMILESFc1ccc(CN2Cc3ccccc3C3(CCN(C4CCOCC4)CC3)C2)cc1
InChIInChI=1S/C25H31FN2O/c26-22-7-5-20(6-8-22)17-27-18-21-3-1-2-4-24(21)25(19-27)11-13-28(14-12-25)23-9-15-29-16-10-23/h1-8,23H,9-19H2
InChIKeyCXFOZSBEJSYSRO-UHFFFAOYSA-N
XLogP4.35
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(4-fluorophenyl)methyl]-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine] 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 2-[(4-fluorophenyl)methyl]-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine] (CID 97412953) is 2-[(4-fluorophenyl)methyl]-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine].
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine] is Fc1ccc(CN2Cc3ccccc3C3(CCN(C4CCOCC4)CC3)C2)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]?
The InChIKey is CXFOZSBEJSYSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O/c26-22-7-5-20(6-8-22)17-27-18-21-3-1-2-4-24(21)25(19-27)11-13-28(14-12-25)23-9-15-29-16-10-23/h1-8,23H,9-19H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]?
2-[(4-fluorophenyl)methyl]-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine] has a molecular weight of 394.53 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine] is sourced from PubChem (CID 97412953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).