4-tert-butyl-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoroisoquinolin-1-one

C25H27ClFN5O4 — CID 155223174

About 4-tert-butyl-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoroisoquinolin-1-one

4-tert-butyl-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoroisoquinolin-1-one (PubChem CID 155223174) has the molecular formula C25H27ClFN5O4 and a molecular weight of 515.97 g/mol. Its IUPAC name is 4-tert-butyl-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoroisoquinolin-1-one.

Molecular Properties

• Compound Name: 4-tert-butyl-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoroisoquinolin-1-one
• PubChem CID: 155223174
• Molecular Formula: C25H27ClFN5O4
• Molecular Weight: 515.97 g/mol
• Exact Mass: 515.17
• IUPAC Name: 4-tert-butyl-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoroisoquinolin-1-one
• SMILES: CCn1c(CO)nn(-c2cc3c(C(C)(C)C)cn(-c4c(C)cnc(OC)c4Cl)c(=O)c3cc2F)c1=O
• InChI: InChI=1S/C25H27ClFN5O4/c1-7-30-19(12-33)29-32(24(30)35)18-9-14-15(8-17(18)27)23(34)31(11-16(14)25(3,4)5)21-13(2)10-28-22(36-6)20(21)26/h8-11,33H,7,12H2,1-6H3
• InChIKey: CUMKLWWJAHZVLF-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 104.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.97
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoroisoquinolin-1-one?

The IUPAC name of 4-tert-butyl-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoroisoquinolin-1-one (CID 155223174) is 4-tert-butyl-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoroisoquinolin-1-one.

What is the SMILES notation for 4-tert-butyl-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoroisoquinolin-1-one?

The canonical SMILES for 4-tert-butyl-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoroisoquinolin-1-one is CCn1c(CO)nn(-c2cc3c(C(C)(C)C)cn(-c4c(C)cnc(OC)c4Cl)c(=O)c3cc2F)c1=O.

What is the InChIKey of 4-tert-butyl-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoroisoquinolin-1-one?

The InChIKey is CUMKLWWJAHZVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O4/c1-7-30-19(12-33)29-32(24(30)35)18-9-14-15(8-17(18)27)23(34)31(11-16(14)25(3,4)5)21-13(2)10-28-22(36-6)20(21)26/h8-11,33H,7,12H2,1-6H3.

What are the key properties of 4-tert-butyl-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoroisoquinolin-1-one?

4-tert-butyl-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoroisoquinolin-1-one has a molecular weight of 515.97 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoroisoquinolin-1-one is sourced from PubChem (CID 155223174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).