7-fluoro-2-(2-fluoro-5-methylphenyl)-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-4-propan-2-ylisoquinolin-1-one

C22H20F2N4O3 — CID 155712808

IUPAC7-fluoro-2-(2-fluoro-5-methylphenyl)-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-4-propan-2-ylisoquinolin-1-one
SMILESCc1ccc(F)c(-n2cc(C(C)C)c3cc(-n4nc(CO)[nH]c4=O)c(F)cc3c2=O)c1
InChIInChI=1S/C22H20F2N4O3/c1-11(2)15-9-27(18-6-12(3)4-5-16(18)23)21(30)14-7-17(24)19(8-13(14)15)28-22(31)25-20(10-29)26-28/h4-9,11,29H,10H2,1-3H3,(H,25,26,31)
InChIKeyPRPIBPBJBNRVCO-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.07
Rot. Bonds4

About 7-fluoro-2-(2-fluoro-5-methylphenyl)-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-4-propan-2-ylisoquinolin-1-one

7-fluoro-2-(2-fluoro-5-methylphenyl)-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-4-propan-2-ylisoquinolin-1-one (PubChem CID 155712808) has the molecular formula C22H20F2N4O3 and a molecular weight of 426.42 g/mol. Its IUPAC name is 7-fluoro-2-(2-fluoro-5-methylphenyl)-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-4-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name7-fluoro-2-(2-fluoro-5-methylphenyl)-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-4-propan-2-ylisoquinolin-1-one
PubChem CID155712808
Molecular FormulaC22H20F2N4O3
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC Name7-fluoro-2-(2-fluoro-5-methylphenyl)-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-4-propan-2-ylisoquinolin-1-one
SMILESCc1ccc(F)c(-n2cc(C(C)C)c3cc(-n4nc(CO)[nH]c4=O)c(F)cc3c2=O)c1
InChIInChI=1S/C22H20F2N4O3/c1-11(2)15-9-27(18-6-12(3)4-5-16(18)23)21(30)14-7-17(24)19(8-13(14)15)28-22(31)25-20(10-29)26-28/h4-9,11,29H,10H2,1-3H3,(H,25,26,31)
InChIKeyPRPIBPBJBNRVCO-UHFFFAOYSA-N
XLogP3.07
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-(2-fluoro-5-methylphenyl)-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-4-propan-2-ylisoquinolin-1-one?
The IUPAC name of 7-fluoro-2-(2-fluoro-5-methylphenyl)-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-4-propan-2-ylisoquinolin-1-one (CID 155712808) is 7-fluoro-2-(2-fluoro-5-methylphenyl)-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-4-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 7-fluoro-2-(2-fluoro-5-methylphenyl)-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-4-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 7-fluoro-2-(2-fluoro-5-methylphenyl)-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-4-propan-2-ylisoquinolin-1-one is Cc1ccc(F)c(-n2cc(C(C)C)c3cc(-n4nc(CO)[nH]c4=O)c(F)cc3c2=O)c1.
What is the InChIKey of 7-fluoro-2-(2-fluoro-5-methylphenyl)-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-4-propan-2-ylisoquinolin-1-one?
The InChIKey is PRPIBPBJBNRVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O3/c1-11(2)15-9-27(18-6-12(3)4-5-16(18)23)21(30)14-7-17(24)19(8-13(14)15)28-22(31)25-20(10-29)26-28/h4-9,11,29H,10H2,1-3H3,(H,25,26,31).
What are the key properties of 7-fluoro-2-(2-fluoro-5-methylphenyl)-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-4-propan-2-ylisoquinolin-1-one?
7-fluoro-2-(2-fluoro-5-methylphenyl)-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-4-propan-2-ylisoquinolin-1-one has a molecular weight of 426.42 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-(2-fluoro-5-methylphenyl)-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-4-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 155712808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).