1-[4-chloro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-ethylurea

C19H17ClFN3O — CID 67976734

IUPAC1-[4-chloro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-ethylurea
SMILESCCNC(=O)Nc1ncc2cc(-c3cc(F)ccc3C)ccc2c1Cl
InChIInChI=1S/C19H17ClFN3O/c1-3-22-19(25)24-18-17(20)15-7-5-12(8-13(15)10-23-18)16-9-14(21)6-4-11(16)2/h4-10H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyGDRJNULNOYCWCM-UHFFFAOYSA-N
MW357.82 g/mol
LogP5.14
Rot. Bonds3

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

1-[4-chloro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-ethylurea (PubChem CID 67976734) has the molecular formula C19H17ClFN3O and a molecular weight of 357.82 g/mol. Its IUPAC name is 1-[4-chloro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-chloro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-ethylurea
PubChem CID67976734
Molecular FormulaC19H17ClFN3O
Molecular Weight357.82 g/mol
Exact Mass357.10
IUPAC Name1-[4-chloro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-ethylurea
SMILESCCNC(=O)Nc1ncc2cc(-c3cc(F)ccc3C)ccc2c1Cl
InChIInChI=1S/C19H17ClFN3O/c1-3-22-19(25)24-18-17(20)15-7-5-12(8-13(15)10-23-18)16-9-14(21)6-4-11(16)2/h4-10H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyGDRJNULNOYCWCM-UHFFFAOYSA-N
XLogP5.14
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.82
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-ethylurea?
The IUPAC name of 1-[4-chloro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-ethylurea (CID 67976734) is 1-[4-chloro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-ethylurea.
What is the SMILES notation for 1-[4-chloro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-ethylurea?
The canonical SMILES for 1-[4-chloro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-ethylurea is CCNC(=O)Nc1ncc2cc(-c3cc(F)ccc3C)ccc2c1Cl.
What is the InChIKey of 1-[4-chloro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-ethylurea?
The InChIKey is GDRJNULNOYCWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O/c1-3-22-19(25)24-18-17(20)15-7-5-12(8-13(15)10-23-18)16-9-14(21)6-4-11(16)2/h4-10H,3H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 1-[4-chloro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-ethylurea?
1-[4-chloro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-ethylurea has a molecular weight of 357.82 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-ethylurea is sourced from PubChem (CID 67976734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).