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

C24H25ClFN5O3 — CID 155046676

IUPAC2-(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
SMILESC=C(C)C1CN(c2c(C)cc(C)nc2Cl)C(=O)c2cc(F)c(-n3nc(CO)n(CC)c3=O)cc21
InChIInChI=1S/C24H25ClFN5O3/c1-6-29-20(11-32)28-31(24(29)34)19-9-15-16(8-18(19)26)23(33)30(10-17(15)12(2)3)21-13(4)7-14(5)27-22(21)25/h7-9,17,32H,2,6,10-11H2,1,3-5H3
InChIKeyYXEOLECXOVCAQF-UHFFFAOYSA-N
MW485.95 g/mol
LogP3.67
Rot. Bonds5

About 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

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 (PubChem CID 155046676) has the molecular formula C24H25ClFN5O3 and a molecular weight of 485.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID155046676
Molecular FormulaC24H25ClFN5O3
Molecular Weight485.95 g/mol
Exact Mass485.16
IUPAC Name2-(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
SMILESC=C(C)C1CN(c2c(C)cc(C)nc2Cl)C(=O)c2cc(F)c(-n3nc(CO)n(CC)c3=O)cc21
InChIInChI=1S/C24H25ClFN5O3/c1-6-29-20(11-32)28-31(24(29)34)19-9-15-16(8-18(19)26)23(33)30(10-17(15)12(2)3)21-13(4)7-14(5)27-22(21)25/h7-9,17,32H,2,6,10-11H2,1,3-5H3
InChIKeyYXEOLECXOVCAQF-UHFFFAOYSA-N
XLogP3.67
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C1CN(c2c(C)cc(C)nc2Cl)C(=O)c2cc(F)c(-n3nc(CO)n(CC)c3=O)cc21.
What is the InChIKey of 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?
The InChIKey is YXEOLECXOVCAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O3/c1-6-29-20(11-32)28-31(24(29)34)19-9-15-16(8-18(19)26)23(33)30(10-17(15)12(2)3)21-13(4)7-14(5)27-22(21)25/h7-9,17,32H,2,6,10-11H2,1,3-5H3.
What are the key properties of 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?
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 has a molecular weight of 485.95 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155046676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).