1-(8-chloro-7-fluoro-6-iodoisoquinolin-3-yl)-3-methylurea

C11H8ClFIN3O — CID 135343568

IUPAC1-(8-chloro-7-fluoro-6-iodoisoquinolin-3-yl)-3-methylurea
SMILESCNC(=O)Nc1cc2cc(I)c(F)c(Cl)c2cn1
InChIInChI=1S/C11H8ClFIN3O/c1-15-11(18)17-8-3-5-2-7(14)10(13)9(12)6(5)4-16-8/h2-4H,1H3,(H2,15,16,17,18)
InChIKeyFBJYIXWPUJSGGW-UHFFFAOYSA-N
MW379.56 g/mol
LogP3.38
Rot. Bonds1

About 1-(8-chloro-7-fluoro-6-iodoisoquinolin-3-yl)-3-methylurea

1-(8-chloro-7-fluoro-6-iodoisoquinolin-3-yl)-3-methylurea (PubChem CID 135343568) has the molecular formula C11H8ClFIN3O and a molecular weight of 379.56 g/mol. Its IUPAC name is 1-(8-chloro-7-fluoro-6-iodoisoquinolin-3-yl)-3-methylurea.

Molecular Properties

Compound Name1-(8-chloro-7-fluoro-6-iodoisoquinolin-3-yl)-3-methylurea
PubChem CID135343568
Molecular FormulaC11H8ClFIN3O
Molecular Weight379.56 g/mol
Exact Mass378.94
IUPAC Name1-(8-chloro-7-fluoro-6-iodoisoquinolin-3-yl)-3-methylurea
SMILESCNC(=O)Nc1cc2cc(I)c(F)c(Cl)c2cn1
InChIInChI=1S/C11H8ClFIN3O/c1-15-11(18)17-8-3-5-2-7(14)10(13)9(12)6(5)4-16-8/h2-4H,1H3,(H2,15,16,17,18)
InChIKeyFBJYIXWPUJSGGW-UHFFFAOYSA-N
XLogP3.38
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.56
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-7-fluoro-6-iodoisoquinolin-3-yl)-3-methylurea?
The IUPAC name of 1-(8-chloro-7-fluoro-6-iodoisoquinolin-3-yl)-3-methylurea (CID 135343568) is 1-(8-chloro-7-fluoro-6-iodoisoquinolin-3-yl)-3-methylurea.
What is the SMILES notation for 1-(8-chloro-7-fluoro-6-iodoisoquinolin-3-yl)-3-methylurea?
The canonical SMILES for 1-(8-chloro-7-fluoro-6-iodoisoquinolin-3-yl)-3-methylurea is CNC(=O)Nc1cc2cc(I)c(F)c(Cl)c2cn1.
What is the InChIKey of 1-(8-chloro-7-fluoro-6-iodoisoquinolin-3-yl)-3-methylurea?
The InChIKey is FBJYIXWPUJSGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFIN3O/c1-15-11(18)17-8-3-5-2-7(14)10(13)9(12)6(5)4-16-8/h2-4H,1H3,(H2,15,16,17,18).
What are the key properties of 1-(8-chloro-7-fluoro-6-iodoisoquinolin-3-yl)-3-methylurea?
1-(8-chloro-7-fluoro-6-iodoisoquinolin-3-yl)-3-methylurea has a molecular weight of 379.56 g/mol, XLogP of 3.38, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-7-fluoro-6-iodoisoquinolin-3-yl)-3-methylurea is sourced from PubChem (CID 135343568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).