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

C24H22F4N4O3 — CID 155209514

IUPAC6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESCCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4ccccc4C(F)(F)F)c(=O)c3cc2F)c1=O
InChIInChI=1S/C24H22F4N4O3/c1-4-30-21(12-33)29-32(23(30)35)20-10-14-15(9-18(20)25)22(34)31(11-16(14)13(2)3)19-8-6-5-7-17(19)24(26,27)28/h5-11,13,33H,4,12H2,1-3H3
InChIKeyVDCNVTSJBHEPPC-UHFFFAOYSA-N
MW490.46 g/mol
LogP4.13
Rot. Bonds5

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

6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one (PubChem CID 155209514) has the molecular formula C24H22F4N4O3 and a molecular weight of 490.46 g/mol. Its IUPAC name is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
PubChem CID155209514
Molecular FormulaC24H22F4N4O3
Molecular Weight490.46 g/mol
Exact Mass490.16
IUPAC Name6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESCCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4ccccc4C(F)(F)F)c(=O)c3cc2F)c1=O
InChIInChI=1S/C24H22F4N4O3/c1-4-30-21(12-33)29-32(23(30)35)20-10-14-15(9-18(20)25)22(34)31(11-16(14)13(2)3)19-8-6-5-7-17(19)24(26,27)28/h5-11,13,33H,4,12H2,1-3H3
InChIKeyVDCNVTSJBHEPPC-UHFFFAOYSA-N
XLogP4.13
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 54.13
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-4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one?
The IUPAC name of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one (CID 155209514) is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one?
The canonical SMILES for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one is CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4ccccc4C(F)(F)F)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-4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one?
The InChIKey is VDCNVTSJBHEPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O3/c1-4-30-21(12-33)29-32(23(30)35)20-10-14-15(9-18(20)25)22(34)31(11-16(14)13(2)3)19-8-6-5-7-17(19)24(26,27)28/h5-11,13,33H,4,12H2,1-3H3.
What are the key properties of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one?
6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one has a molecular weight of 490.46 g/mol, XLogP of 4.13, 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-4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 155209514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).