2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-propan-2-yl-3,4-dihydroisoquinolin-1-one

C23H24ClFN4O3 — CID 154674839

IUPAC2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-propan-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCCn1c(CO)nn(-c2ccc3c(c2)C(C(C)C)CN(c2c(F)cccc2Cl)C3=O)c1=O
InChIInChI=1S/C23H24ClFN4O3/c1-4-27-20(12-30)26-29(23(27)32)14-8-9-15-16(10-14)17(13(2)3)11-28(22(15)31)21-18(24)6-5-7-19(21)25/h5-10,13,17,30H,4,11-12H2,1-3H3
InChIKeyJHMIWBCFELXZFD-UHFFFAOYSA-N
MW458.92 g/mol
LogP3.74
Rot. Bonds5

About 2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-propan-2-yl-3,4-dihydroisoquinolin-1-one

2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-propan-2-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 154674839) has the molecular formula C23H24ClFN4O3 and a molecular weight of 458.92 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-propan-2-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-propan-2-yl-3,4-dihydroisoquinolin-1-one
PubChem CID154674839
Molecular FormulaC23H24ClFN4O3
Molecular Weight458.92 g/mol
Exact Mass458.15
IUPAC Name2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-propan-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCCn1c(CO)nn(-c2ccc3c(c2)C(C(C)C)CN(c2c(F)cccc2Cl)C3=O)c1=O
InChIInChI=1S/C23H24ClFN4O3/c1-4-27-20(12-30)26-29(23(27)32)14-8-9-15-16(10-14)17(13(2)3)11-28(22(15)31)21-18(24)6-5-7-19(21)25/h5-10,13,17,30H,4,11-12H2,1-3H3
InChIKeyJHMIWBCFELXZFD-UHFFFAOYSA-N
XLogP3.74
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-propan-2-yl-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one
CID 154674837
(4R)-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-yl-3,4-dihydroisoquinolin-1-one
CID 155056573
3-(2-chloro-6-fluorophenyl)-1-[(1S)-1-(1,3-dioxan-2-yl)ethyl]-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-2H-pyrido[2,3-d]pyrimidin-4-one
CID 154674850
6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,6-difluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one
CID 175361697
2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one
CID 166946825
3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-pentan-2-yl-2H-quinazolin-4-one
CID 155046693
2-(2-chloro-4,6-dimethyl-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one
CID 155046676
4-ethyl-5-(hydroxymethyl)-2-[2-(2-methylsulfanylphenyl)-4-(1,1,1-trifluoropropan-2-yl)-2,3-dihydro-1H-quinoxalin-6-yl]-1,2,4-triazol-3-one
CID 174234443
2-[1-(2-chloro-6-fluorophenyl)sulfanyl-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 175345883
2-[1-[(2-chloro-6-fluorophenyl)methyl]-7-[(2R)-1,1,1-trifluoropropan-2-yl]oxyindol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 166869876
2-[1-[1-(2-chloro-6-fluorophenyl)ethyl]-7-(1,1,1-trifluoropropan-2-yloxy)indol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 163745517
2-[3-(2-chloro-6-fluoroanilino)-4-(1,1,1-trifluoropropan-2-yloxy)-1H-indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 166871684

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-propan-2-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-propan-2-yl-3,4-dihydroisoquinolin-1-one (CID 154674839) is 2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-propan-2-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-propan-2-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-propan-2-yl-3,4-dihydroisoquinolin-1-one is CCn1c(CO)nn(-c2ccc3c(c2)C(C(C)C)CN(c2c(F)cccc2Cl)C3=O)c1=O.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-propan-2-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is JHMIWBCFELXZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O3/c1-4-27-20(12-30)26-29(23(27)32)14-8-9-15-16(10-14)17(13(2)3)11-28(22(15)31)21-18(24)6-5-7-19(21)25/h5-10,13,17,30H,4,11-12H2,1-3H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-propan-2-yl-3,4-dihydroisoquinolin-1-one?
2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-propan-2-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 458.92 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-propan-2-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 154674839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).