4-fluoro-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide

C27H29FN2O2 — CID 23544240

IUPAC4-fluoro-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide
SMILESO=C(NCCCCc1ccccc1)c1ccc(F)cc1CN1CCc2cc(O)ccc2C1
InChIInChI=1S/C27H29FN2O2/c28-24-10-12-26(27(32)29-14-5-4-8-20-6-2-1-3-7-20)23(16-24)19-30-15-13-21-17-25(31)11-9-22(21)18-30/h1-3,6-7,9-12,16-17,31H,4-5,8,13-15,18-19H2,(H,29,32)
InChIKeyRKQKIVXHHMVJKL-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.84
Rot. Bonds8

About 4-fluoro-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide

4-fluoro-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide (PubChem CID 23544240) has the molecular formula C27H29FN2O2 and a molecular weight of 432.54 g/mol. Its IUPAC name is 4-fluoro-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide.

Molecular Properties

Compound Name4-fluoro-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide
PubChem CID23544240
Molecular FormulaC27H29FN2O2
Molecular Weight432.54 g/mol
Exact Mass432.22
IUPAC Name4-fluoro-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide
SMILESO=C(NCCCCc1ccccc1)c1ccc(F)cc1CN1CCc2cc(O)ccc2C1
InChIInChI=1S/C27H29FN2O2/c28-24-10-12-26(27(32)29-14-5-4-8-20-6-2-1-3-7-20)23(16-24)19-30-15-13-21-17-25(31)11-9-22(21)18-30/h1-3,6-7,9-12,16-17,31H,4-5,8,13-15,18-19H2,(H,29,32)
InChIKeyRKQKIVXHHMVJKL-UHFFFAOYSA-N
XLogP4.84
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-fluoro-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide 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 4-fluoro-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide?
The IUPAC name of 4-fluoro-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide (CID 23544240) is 4-fluoro-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide.
What is the SMILES notation for 4-fluoro-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide?
The canonical SMILES for 4-fluoro-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide is O=C(NCCCCc1ccccc1)c1ccc(F)cc1CN1CCc2cc(O)ccc2C1.
What is the InChIKey of 4-fluoro-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide?
The InChIKey is RKQKIVXHHMVJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O2/c28-24-10-12-26(27(32)29-14-5-4-8-20-6-2-1-3-7-20)23(16-24)19-30-15-13-21-17-25(31)11-9-22(21)18-30/h1-3,6-7,9-12,16-17,31H,4-5,8,13-15,18-19H2,(H,29,32).
What are the key properties of 4-fluoro-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide?
4-fluoro-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide has a molecular weight of 432.54 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide is sourced from PubChem (CID 23544240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).