1-ethyl-3-[4-fluoro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea

C19H17F2N3O — CID 67974546

IUPAC1-ethyl-3-[4-fluoro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea
SMILESCCNC(=O)Nc1ncc2cc(-c3cc(F)ccc3C)ccc2c1F
InChIInChI=1S/C19H17F2N3O/c1-3-22-19(25)24-18-17(21)15-7-5-12(8-13(15)10-23-18)16-9-14(20)6-4-11(16)2/h4-10H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyNRCMTBDSGQAUEW-UHFFFAOYSA-N
MW341.36 g/mol
LogP4.63
Rot. Bonds3

About 1-ethyl-3-[4-fluoro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea

1-ethyl-3-[4-fluoro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea (PubChem CID 67974546) has the molecular formula C19H17F2N3O and a molecular weight of 341.36 g/mol. Its IUPAC name is 1-ethyl-3-[4-fluoro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-fluoro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea
PubChem CID67974546
Molecular FormulaC19H17F2N3O
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name1-ethyl-3-[4-fluoro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea
SMILESCCNC(=O)Nc1ncc2cc(-c3cc(F)ccc3C)ccc2c1F
InChIInChI=1S/C19H17F2N3O/c1-3-22-19(25)24-18-17(21)15-7-5-12(8-13(15)10-23-18)16-9-14(20)6-4-11(16)2/h4-10H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyNRCMTBDSGQAUEW-UHFFFAOYSA-N
XLogP4.63
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-fluoro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea?
The IUPAC name of 1-ethyl-3-[4-fluoro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea (CID 67974546) is 1-ethyl-3-[4-fluoro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea.
What is the SMILES notation for 1-ethyl-3-[4-fluoro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea?
The canonical SMILES for 1-ethyl-3-[4-fluoro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea is CCNC(=O)Nc1ncc2cc(-c3cc(F)ccc3C)ccc2c1F.
What is the InChIKey of 1-ethyl-3-[4-fluoro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea?
The InChIKey is NRCMTBDSGQAUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O/c1-3-22-19(25)24-18-17(21)15-7-5-12(8-13(15)10-23-18)16-9-14(20)6-4-11(16)2/h4-10H,3H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 1-ethyl-3-[4-fluoro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea?
1-ethyl-3-[4-fluoro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea has a molecular weight of 341.36 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-fluoro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea is sourced from PubChem (CID 67974546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).