1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-8-methylisoquinolin-3-yl]urea

C18H17FN4O — CID 67449436

IUPAC1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-8-methylisoquinolin-3-yl]urea
SMILESCCNC(=O)Nc1cc2cc(-c3ccc(F)nc3)cc(C)c2cn1
InChIInChI=1S/C18H17FN4O/c1-3-20-18(24)23-17-8-14-7-13(6-11(2)15(14)10-22-17)12-4-5-16(19)21-9-12/h4-10H,3H2,1-2H3,(H2,20,22,23,24)
InChIKeyBQLFYSILDIACDE-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.89
Rot. Bonds3

About 1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-8-methylisoquinolin-3-yl]urea

1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-8-methylisoquinolin-3-yl]urea (PubChem CID 67449436) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is 1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-8-methylisoquinolin-3-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-8-methylisoquinolin-3-yl]urea
PubChem CID67449436
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-8-methylisoquinolin-3-yl]urea
SMILESCCNC(=O)Nc1cc2cc(-c3ccc(F)nc3)cc(C)c2cn1
InChIInChI=1S/C18H17FN4O/c1-3-20-18(24)23-17-8-14-7-13(6-11(2)15(14)10-22-17)12-4-5-16(19)21-9-12/h4-10H,3H2,1-2H3,(H2,20,22,23,24)
InChIKeyBQLFYSILDIACDE-UHFFFAOYSA-N
XLogP3.89
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-8-methylisoquinolin-3-yl]urea?
The IUPAC name of 1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-8-methylisoquinolin-3-yl]urea (CID 67449436) is 1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-8-methylisoquinolin-3-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-8-methylisoquinolin-3-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-8-methylisoquinolin-3-yl]urea is CCNC(=O)Nc1cc2cc(-c3ccc(F)nc3)cc(C)c2cn1.
What is the InChIKey of 1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-8-methylisoquinolin-3-yl]urea?
The InChIKey is BQLFYSILDIACDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O/c1-3-20-18(24)23-17-8-14-7-13(6-11(2)15(14)10-22-17)12-4-5-16(19)21-9-12/h4-10H,3H2,1-2H3,(H2,20,22,23,24).
What are the key properties of 1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-8-methylisoquinolin-3-yl]urea?
1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-8-methylisoquinolin-3-yl]urea has a molecular weight of 324.36 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-8-methylisoquinolin-3-yl]urea is sourced from PubChem (CID 67449436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).