2-[(2Z,4E)-2-chloro-4-fluorohexa-2,4-dien-3-yl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]isoquinolin-1-one

C20H20ClFN4O3 — CID 177280060

About 2-[(2Z,4E)-2-chloro-4-fluorohexa-2,4-dien-3-yl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]isoquinolin-1-one

2-[(2Z,4E)-2-chloro-4-fluorohexa-2,4-dien-3-yl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]isoquinolin-1-one (PubChem CID 177280060) has the molecular formula C20H20ClFN4O3 and a molecular weight of 418.86 g/mol. Its IUPAC name is 2-[(2Z,4E)-2-chloro-4-fluorohexa-2,4-dien-3-yl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[(2Z,4E)-2-chloro-4-fluorohexa-2,4-dien-3-yl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]isoquinolin-1-one
• PubChem CID: 177280060
• Molecular Formula: C20H20ClFN4O3
• Molecular Weight: 418.86 g/mol
• Exact Mass: 418.12
• IUPAC Name: 2-[(2Z,4E)-2-chloro-4-fluorohexa-2,4-dien-3-yl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]isoquinolin-1-one
• SMILES: C/C=C(F)\C(=C(/C)Cl)n1ccc2cc(-n3nc(CO)n(CC)c3=O)ccc2c1=O
• InChI: InChI=1S/C20H20ClFN4O3/c1-4-16(22)18(12(3)21)25-9-8-13-10-14(6-7-15(13)19(25)28)26-20(29)24(5-2)17(11-27)23-26/h4,6-10,27H,5,11H2,1-3H3/b16-4+,18-12-
• InChIKey: MKRDWQAQJQQYAO-VRXTXFGKSA-N
• XLogP: 3.16
• TPSA: 82.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.86
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4E)-2-chloro-4-fluorohexa-2,4-dien-3-yl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]isoquinolin-1-one?

The IUPAC name of 2-[(2Z,4E)-2-chloro-4-fluorohexa-2,4-dien-3-yl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]isoquinolin-1-one (CID 177280060) is 2-[(2Z,4E)-2-chloro-4-fluorohexa-2,4-dien-3-yl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]isoquinolin-1-one.

What is the SMILES notation for 2-[(2Z,4E)-2-chloro-4-fluorohexa-2,4-dien-3-yl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]isoquinolin-1-one?

The canonical SMILES for 2-[(2Z,4E)-2-chloro-4-fluorohexa-2,4-dien-3-yl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]isoquinolin-1-one is C/C=C(F)\C(=C(/C)Cl)n1ccc2cc(-n3nc(CO)n(CC)c3=O)ccc2c1=O.

What is the InChIKey of 2-[(2Z,4E)-2-chloro-4-fluorohexa-2,4-dien-3-yl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]isoquinolin-1-one?

The InChIKey is MKRDWQAQJQQYAO-VRXTXFGKSA-N. The full InChI is InChI=1S/C20H20ClFN4O3/c1-4-16(22)18(12(3)21)25-9-8-13-10-14(6-7-15(13)19(25)28)26-20(29)24(5-2)17(11-27)23-26/h4,6-10,27H,5,11H2,1-3H3/b16-4+,18-12-.

What are the key properties of 2-[(2Z,4E)-2-chloro-4-fluorohexa-2,4-dien-3-yl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]isoquinolin-1-one?

2-[(2Z,4E)-2-chloro-4-fluorohexa-2,4-dien-3-yl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]isoquinolin-1-one has a molecular weight of 418.86 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,4E)-2-chloro-4-fluorohexa-2,4-dien-3-yl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]isoquinolin-1-one is sourced from PubChem (CID 177280060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).