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

C24H24F2N4O3 — CID 155209440

IUPAC6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylisoquinolin-1-one
SMILESCCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4cc(F)ccc4C)c(=O)c3cc2F)c1=O
InChIInChI=1S/C24H24F2N4O3/c1-5-28-22(12-31)27-30(24(28)33)21-10-16-17(9-19(21)26)23(32)29(11-18(16)13(2)3)20-8-15(25)7-6-14(20)4/h6-11,13,31H,5,12H2,1-4H3
InChIKeyVSVLPCNXMQPWSB-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.56
Rot. Bonds5

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

6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylisoquinolin-1-one (PubChem CID 155209440) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylisoquinolin-1-one
PubChem CID155209440
Molecular FormulaC24H24F2N4O3
Molecular Weight454.48 g/mol
Exact Mass454.18
IUPAC Name6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylisoquinolin-1-one
SMILESCCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4cc(F)ccc4C)c(=O)c3cc2F)c1=O
InChIInChI=1S/C24H24F2N4O3/c1-5-28-22(12-31)27-30(24(28)33)21-10-16-17(9-19(21)26)23(32)29(11-18(16)13(2)3)20-8-15(25)7-6-14(20)4/h6-11,13,31H,5,12H2,1-4H3
InChIKeyVSVLPCNXMQPWSB-UHFFFAOYSA-N
XLogP3.56
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylisoquinolin-1-one?
The IUPAC name of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylisoquinolin-1-one (CID 155209440) is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylisoquinolin-1-one is CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4cc(F)ccc4C)c(=O)c3cc2F)c1=O.
What is the InChIKey of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylisoquinolin-1-one?
The InChIKey is VSVLPCNXMQPWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c1-5-28-22(12-31)27-30(24(28)33)21-10-16-17(9-19(21)26)23(32)29(11-18(16)13(2)3)20-8-15(25)7-6-14(20)4/h6-11,13,31H,5,12H2,1-4H3.
What are the key properties of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylisoquinolin-1-one?
6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylisoquinolin-1-one has a molecular weight of 454.48 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(5-fluoro-2-methylphenyl)-4-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 155209440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).