3-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-1,1-dimethylurea

C19H18FN3O — CID 57410728

IUPAC3-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-1,1-dimethylurea
SMILESCc1ccc(F)cc1-c1ccc2cc(NC(=O)N(C)C)ncc2c1
InChIInChI=1S/C19H18FN3O/c1-12-4-7-16(20)10-17(12)14-6-5-13-9-18(21-11-15(13)8-14)22-19(24)23(2)3/h4-11H,1-3H3,(H,21,22,24)
InChIKeyZFOQAGMYOSWDBJ-UHFFFAOYSA-N
MW323.37 g/mol
LogP4.44
Rot. Bonds2

About 3-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-1,1-dimethylurea

3-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-1,1-dimethylurea (PubChem CID 57410728) has the molecular formula C19H18FN3O and a molecular weight of 323.37 g/mol. Its IUPAC name is 3-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-1,1-dimethylurea
PubChem CID57410728
Molecular FormulaC19H18FN3O
Molecular Weight323.37 g/mol
Exact Mass323.14
IUPAC Name3-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-1,1-dimethylurea
SMILESCc1ccc(F)cc1-c1ccc2cc(NC(=O)N(C)C)ncc2c1
InChIInChI=1S/C19H18FN3O/c1-12-4-7-16(20)10-17(12)14-6-5-13-9-18(21-11-15(13)8-14)22-19(24)23(2)3/h4-11H,1-3H3,(H,21,22,24)
InChIKeyZFOQAGMYOSWDBJ-UHFFFAOYSA-N
XLogP4.44
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-1,1-dimethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-Amino-6-(2,3,5,6-tetramethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
CID 5328125
1-[2-Amino-6-(2,4,6-trimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
CID 5329122
N-[1-(4-tert-butylphenyl)ethyl]-N'-5-isoquinolinylurea
CID 9975006
Urea, N-5-isoquinolinyl-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]-
CID 9998549
Urea, N-5-isoquinolinyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]-
CID 9998550
N-(3-amino-5-isoquinolinyl)-N'-[4-(1-azepanyl)benzyl]urea
CID 10452949
1-Isoquinolin-5-yl-3-{1-[4-(trifluoromethyl)phenyl]ethyl}urea
CID 10473617
1-Phenyl-3-(3-(pyridin-2-yl)isoquinolin-1-yl)urea
CID 10640891
Urea, N-5-isoquinolinyl-N'-[[3-(trifluoromethyl)phenyl]methyl]-
CID 11725098
3-{1-[3-Fluoro-4-(trifluoromethyl)phenyl]ethyl}-1-isoquinolin-5-ylurea
CID 22032592
1-Isoquinolin-5-yl-3-{2-[4-(trifluoromethyl)phenyl]propan-2-yl}urea
CID 22032616
3-{1-[3-Fluoro-4-(trifluoromethyl)phenyl]propyl}-1-isoquinolin-5-ylurea
CID 22032643

Frequently Asked Questions

What is the IUPAC name of 3-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-1,1-dimethylurea?
The IUPAC name of 3-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-1,1-dimethylurea (CID 57410728) is 3-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-1,1-dimethylurea is Cc1ccc(F)cc1-c1ccc2cc(NC(=O)N(C)C)ncc2c1.
What is the InChIKey of 3-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-1,1-dimethylurea?
The InChIKey is ZFOQAGMYOSWDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O/c1-12-4-7-16(20)10-17(12)14-6-5-13-9-18(21-11-15(13)8-14)22-19(24)23(2)3/h4-11H,1-3H3,(H,21,22,24).
What are the key properties of 3-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-1,1-dimethylurea?
3-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-1,1-dimethylurea has a molecular weight of 323.37 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-1,1-dimethylurea is sourced from PubChem (CID 57410728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).