1-ethyl-1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea

C19H18FN3O — CID 67975075

IUPAC1-ethyl-1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea
SMILESCCN(C(N)=O)c1cc2ccc(-c3cc(F)ccc3C)cc2cn1
InChIInChI=1S/C19H18FN3O/c1-3-23(19(21)24)18-9-13-5-6-14(8-15(13)11-22-18)17-10-16(20)7-4-12(17)2/h4-11H,3H2,1-2H3,(H2,21,24)
InChIKeyAKHLYLHNDPOIIK-UHFFFAOYSA-N
MW323.37 g/mol
LogP4.25
Rot. Bonds3

About 1-ethyl-1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea

1-ethyl-1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea (PubChem CID 67975075) has the molecular formula C19H18FN3O and a molecular weight of 323.37 g/mol. Its IUPAC name is 1-ethyl-1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea.

Molecular Properties

Compound Name1-ethyl-1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea
PubChem CID67975075
Molecular FormulaC19H18FN3O
Molecular Weight323.37 g/mol
Exact Mass323.14
IUPAC Name1-ethyl-1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea
SMILESCCN(C(N)=O)c1cc2ccc(-c3cc(F)ccc3C)cc2cn1
InChIInChI=1S/C19H18FN3O/c1-3-23(19(21)24)18-9-13-5-6-14(8-15(13)11-22-18)17-10-16(20)7-4-12(17)2/h4-11H,3H2,1-2H3,(H2,21,24)
InChIKeyAKHLYLHNDPOIIK-UHFFFAOYSA-N
XLogP4.25
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea?
The IUPAC name of 1-ethyl-1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea (CID 67975075) is 1-ethyl-1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea.
What is the SMILES notation for 1-ethyl-1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea?
The canonical SMILES for 1-ethyl-1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea is CCN(C(N)=O)c1cc2ccc(-c3cc(F)ccc3C)cc2cn1.
What is the InChIKey of 1-ethyl-1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea?
The InChIKey is AKHLYLHNDPOIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O/c1-3-23(19(21)24)18-9-13-5-6-14(8-15(13)11-22-18)17-10-16(20)7-4-12(17)2/h4-11H,3H2,1-2H3,(H2,21,24).
What are the key properties of 1-ethyl-1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea?
1-ethyl-1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea has a molecular weight of 323.37 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea is sourced from PubChem (CID 67975075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).