7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one

C21H24FN3O2 — CID 170048573

IUPAC7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one
SMILESCCCCCn1ccc2cc(-c3ncc(C(C)(C)O)cn3)c(F)cc2c1=O
InChIInChI=1S/C21H24FN3O2/c1-4-5-6-8-25-9-7-14-10-17(18(22)11-16(14)20(25)26)19-23-12-15(13-24-19)21(2,3)27/h7,9-13,27H,4-6,8H2,1-3H3
InChIKeyRDKIYYYETWLSGL-UHFFFAOYSA-N
MW369.44 g/mol
LogP4.02
Rot. Bonds6

About 7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one

7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one (PubChem CID 170048573) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is 7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one.

Molecular Properties

Compound Name7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one
PubChem CID170048573
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one
SMILESCCCCCn1ccc2cc(-c3ncc(C(C)(C)O)cn3)c(F)cc2c1=O
InChIInChI=1S/C21H24FN3O2/c1-4-5-6-8-25-9-7-14-10-17(18(22)11-16(14)20(25)26)19-23-12-15(13-24-19)21(2,3)27/h7,9-13,27H,4-6,8H2,1-3H3
InChIKeyRDKIYYYETWLSGL-UHFFFAOYSA-N
XLogP4.02
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one?
The IUPAC name of 7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one (CID 170048573) is 7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one.
What is the SMILES notation for 7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one?
The canonical SMILES for 7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one is CCCCCn1ccc2cc(-c3ncc(C(C)(C)O)cn3)c(F)cc2c1=O.
What is the InChIKey of 7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one?
The InChIKey is RDKIYYYETWLSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-4-5-6-8-25-9-7-14-10-17(18(22)11-16(14)20(25)26)19-23-12-15(13-24-19)21(2,3)27/h7,9-13,27H,4-6,8H2,1-3H3.
What are the key properties of 7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one?
7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one has a molecular weight of 369.44 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one is sourced from PubChem (CID 170048573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).