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

C23H19ClF4N4O3 — CID 154674837

IUPAC2-(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
SMILESC=C(C1CN(c2c(F)cccc2Cl)C(=O)c2ccc(-n3nc(CO)n(CC)c3=O)cc21)C(F)(F)F
InChIInChI=1S/C23H19ClF4N4O3/c1-3-30-19(11-33)29-32(22(30)35)13-7-8-14-15(9-13)16(12(2)23(26,27)28)10-31(21(14)34)20-17(24)5-4-6-18(20)25/h4-9,16,33H,2-3,10-11H2,1H3
InChIKeyDVPKHXNAMLAXOO-UHFFFAOYSA-N
MW510.88 g/mol
LogP4.20
Rot. Bonds5

About 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

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 (PubChem CID 154674837) has the molecular formula C23H19ClF4N4O3 and a molecular weight of 510.88 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-(3,3,3-trifluoroprop-1-en-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-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one
PubChem CID154674837
Molecular FormulaC23H19ClF4N4O3
Molecular Weight510.88 g/mol
Exact Mass510.11
IUPAC Name2-(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
SMILESC=C(C1CN(c2c(F)cccc2Cl)C(=O)c2ccc(-n3nc(CO)n(CC)c3=O)cc21)C(F)(F)F
InChIInChI=1S/C23H19ClF4N4O3/c1-3-30-19(11-33)29-32(22(30)35)13-7-8-14-15(9-13)16(12(2)23(26,27)28)10-31(21(14)34)20-17(24)5-4-6-18(20)25/h4-9,16,33H,2-3,10-11H2,1H3
InChIKeyDVPKHXNAMLAXOO-UHFFFAOYSA-N
XLogP4.20
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.88
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-(3,3,3-trifluoroprop-1-en-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-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one (CID 154674837) is 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.
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-(3,3,3-trifluoroprop-1-en-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-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one is C=C(C1CN(c2c(F)cccc2Cl)C(=O)c2ccc(-n3nc(CO)n(CC)c3=O)cc21)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is DVPKHXNAMLAXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF4N4O3/c1-3-30-19(11-33)29-32(22(30)35)13-7-8-14-15(9-13)16(12(2)23(26,27)28)10-31(21(14)34)20-17(24)5-4-6-18(20)25/h4-9,16,33H,2-3,10-11H2,1H3.
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-(3,3,3-trifluoroprop-1-en-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-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 510.88 g/mol, XLogP of 4.20, 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-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 154674837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).