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

C22H22FN3O2 — CID 71115255

IUPAC1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-(oxan-4-yl)urea
SMILESCc1ccc(F)cc1-c1ccc2cc(NC(=O)NC3CCOCC3)ncc2c1
InChIInChI=1S/C22H22FN3O2/c1-14-2-5-18(23)12-20(14)16-4-3-15-11-21(24-13-17(15)10-16)26-22(27)25-19-6-8-28-9-7-19/h2-5,10-13,19H,6-9H2,1H3,(H2,24,25,26,27)
InChIKeyYSFPFOOQEAPXAS-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.65
Rot. Bonds3

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

1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-(oxan-4-yl)urea (PubChem CID 71115255) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-(oxan-4-yl)urea.

Molecular Properties

Compound Name1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-(oxan-4-yl)urea
PubChem CID71115255
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-(oxan-4-yl)urea
SMILESCc1ccc(F)cc1-c1ccc2cc(NC(=O)NC3CCOCC3)ncc2c1
InChIInChI=1S/C22H22FN3O2/c1-14-2-5-18(23)12-20(14)16-4-3-15-11-21(24-13-17(15)10-16)26-22(27)25-19-6-8-28-9-7-19/h2-5,10-13,19H,6-9H2,1H3,(H2,24,25,26,27)
InChIKeyYSFPFOOQEAPXAS-UHFFFAOYSA-N
XLogP4.65
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-(oxan-4-yl)urea?
The IUPAC name of 1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-(oxan-4-yl)urea (CID 71115255) is 1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-(oxan-4-yl)urea.
What is the SMILES notation for 1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-(oxan-4-yl)urea?
The canonical SMILES for 1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-(oxan-4-yl)urea is Cc1ccc(F)cc1-c1ccc2cc(NC(=O)NC3CCOCC3)ncc2c1.
What is the InChIKey of 1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-(oxan-4-yl)urea?
The InChIKey is YSFPFOOQEAPXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-14-2-5-18(23)12-20(14)16-4-3-15-11-21(24-13-17(15)10-16)26-22(27)25-19-6-8-28-9-7-19/h2-5,10-13,19H,6-9H2,1H3,(H2,24,25,26,27).
What are the key properties of 1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-(oxan-4-yl)urea?
1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-(oxan-4-yl)urea has a molecular weight of 379.44 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-(oxan-4-yl)urea is sourced from PubChem (CID 71115255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).