1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea

C28H30FN3O2 — CID 59323215

IUPAC1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea
SMILESCC(=O)c1ccc(NC(=O)NCCCN2Cc3ccccc3CC2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C28H30FN3O2/c1-20(33)22-9-13-26(14-10-22)31-28(34)30-15-4-16-32-19-24-6-3-2-5-23(24)18-27(32)17-21-7-11-25(29)12-8-21/h2-3,5-14,27H,4,15-19H2,1H3,(H2,30,31,34)
InChIKeyOMQZMMJGVVULBJ-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.21
Rot. Bonds8

About 1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea

1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea (PubChem CID 59323215) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea
PubChem CID59323215
Molecular FormulaC28H30FN3O2
Molecular Weight459.57 g/mol
Exact Mass459.23
IUPAC Name1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea
SMILESCC(=O)c1ccc(NC(=O)NCCCN2Cc3ccccc3CC2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C28H30FN3O2/c1-20(33)22-9-13-26(14-10-22)31-28(34)30-15-4-16-32-19-24-6-3-2-5-23(24)18-27(32)17-21-7-11-25(29)12-8-21/h2-3,5-14,27H,4,15-19H2,1H3,(H2,30,31,34)
InChIKeyOMQZMMJGVVULBJ-UHFFFAOYSA-N
XLogP5.21
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea?
The IUPAC name of 1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea (CID 59323215) is 1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea is CC(=O)c1ccc(NC(=O)NCCCN2Cc3ccccc3CC2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea?
The InChIKey is OMQZMMJGVVULBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O2/c1-20(33)22-9-13-26(14-10-22)31-28(34)30-15-4-16-32-19-24-6-3-2-5-23(24)18-27(32)17-21-7-11-25(29)12-8-21/h2-3,5-14,27H,4,15-19H2,1H3,(H2,30,31,34).
What are the key properties of 1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea?
1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea has a molecular weight of 459.57 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea is sourced from PubChem (CID 59323215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).