1-(3-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea

C17H18FN3O — CID 54022788

IUPAC1-(3-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
SMILESCN1CCc2ccc(NC(=O)Nc3cccc(F)c3)cc2C1
InChIInChI=1S/C17H18FN3O/c1-21-8-7-12-5-6-16(9-13(12)11-21)20-17(22)19-15-4-2-3-14(18)10-15/h2-6,9-10H,7-8,11H2,1H3,(H2,19,20,22)
InChIKeyLABZBPDLBLIUOP-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.46
Rot. Bonds2

About 1-(3-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea

1-(3-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea (PubChem CID 54022788) has the molecular formula C17H18FN3O and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
PubChem CID54022788
Molecular FormulaC17H18FN3O
Molecular Weight299.35 g/mol
Exact Mass299.14
IUPAC Name1-(3-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
SMILESCN1CCc2ccc(NC(=O)Nc3cccc(F)c3)cc2C1
InChIInChI=1S/C17H18FN3O/c1-21-8-7-12-5-6-16(9-13(12)11-21)20-17(22)19-15-4-2-3-14(18)10-15/h2-6,9-10H,7-8,11H2,1H3,(H2,19,20,22)
InChIKeyLABZBPDLBLIUOP-UHFFFAOYSA-N
XLogP3.46
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-benzoylphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
CID 44533311
2,4-difluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 22597780
1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(3-phenylmethoxyphenyl)urea
CID 54334124
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(2,2,2-trifluoroacetyl)benzamide
CID 22597792
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
CID 54162775
methyl 7-[(3-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034895
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-naphthalen-1-ylacetamide
CID 139894614
4-bromo-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 22597703
3-(2,2-dimethylpropanoyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;hydrochloride
CID 142644342
1-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-(3-fluorophenyl)urea
CID 61123946
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 18687364
2-(3-fluorophenoxy)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930094

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea?
The IUPAC name of 1-(3-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea (CID 54022788) is 1-(3-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea is CN1CCc2ccc(NC(=O)Nc3cccc(F)c3)cc2C1.
What is the InChIKey of 1-(3-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea?
The InChIKey is LABZBPDLBLIUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O/c1-21-8-7-12-5-6-16(9-13(12)11-21)20-17(22)19-15-4-2-3-14(18)10-15/h2-6,9-10H,7-8,11H2,1H3,(H2,19,20,22).
What are the key properties of 1-(3-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea?
1-(3-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea has a molecular weight of 299.35 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea is sourced from PubChem (CID 54022788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).