2-(4-amino-2-chloro-6-fluorophenyl)-4-cyclopropyl-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]isoquinolin-1-one

C30H27ClFN5O3 — CID 155209805

About 2-(4-amino-2-chloro-6-fluorophenyl)-4-cyclopropyl-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]isoquinolin-1-one

2-(4-amino-2-chloro-6-fluorophenyl)-4-cyclopropyl-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]isoquinolin-1-one (PubChem CID 155209805) has the molecular formula C30H27ClFN5O3 and a molecular weight of 560.03 g/mol. Its IUPAC name is 2-(4-amino-2-chloro-6-fluorophenyl)-4-cyclopropyl-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 2-(4-amino-2-chloro-6-fluorophenyl)-4-cyclopropyl-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]isoquinolin-1-one
• PubChem CID: 155209805
• Molecular Formula: C30H27ClFN5O3
• Molecular Weight: 560.03 g/mol
• Exact Mass: 559.18
• IUPAC Name: 2-(4-amino-2-chloro-6-fluorophenyl)-4-cyclopropyl-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]isoquinolin-1-one
• SMILES: CCn1c(COCc2ccccc2)nn(-c2ccc3c(=O)n(-c4c(F)cc(N)cc4Cl)cc(C4CC4)c3c2)c1=O
• InChI: InChI=1S/C30H27ClFN5O3/c1-2-35-27(17-40-16-18-6-4-3-5-7-18)34-37(30(35)39)21-10-11-22-23(14-21)24(19-8-9-19)15-36(29(22)38)28-25(31)12-20(33)13-26(28)32/h3-7,10-15,19H,2,8-9,16-17,33H2,1H3
• InChIKey: NICKAKNMRRGETL-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 97.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.03
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-chloro-6-fluorophenyl)-4-cyclopropyl-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]isoquinolin-1-one?

The IUPAC name of 2-(4-amino-2-chloro-6-fluorophenyl)-4-cyclopropyl-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]isoquinolin-1-one (CID 155209805) is 2-(4-amino-2-chloro-6-fluorophenyl)-4-cyclopropyl-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]isoquinolin-1-one.

What is the SMILES notation for 2-(4-amino-2-chloro-6-fluorophenyl)-4-cyclopropyl-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]isoquinolin-1-one?

The canonical SMILES for 2-(4-amino-2-chloro-6-fluorophenyl)-4-cyclopropyl-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]isoquinolin-1-one is CCn1c(COCc2ccccc2)nn(-c2ccc3c(=O)n(-c4c(F)cc(N)cc4Cl)cc(C4CC4)c3c2)c1=O.

What is the InChIKey of 2-(4-amino-2-chloro-6-fluorophenyl)-4-cyclopropyl-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]isoquinolin-1-one?

The InChIKey is NICKAKNMRRGETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN5O3/c1-2-35-27(17-40-16-18-6-4-3-5-7-18)34-37(30(35)39)21-10-11-22-23(14-21)24(19-8-9-19)15-36(29(22)38)28-25(31)12-20(33)13-26(28)32/h3-7,10-15,19H,2,8-9,16-17,33H2,1H3.

What are the key properties of 2-(4-amino-2-chloro-6-fluorophenyl)-4-cyclopropyl-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]isoquinolin-1-one?

2-(4-amino-2-chloro-6-fluorophenyl)-4-cyclopropyl-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]isoquinolin-1-one has a molecular weight of 560.03 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-amino-2-chloro-6-fluorophenyl)-4-cyclopropyl-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]isoquinolin-1-one is sourced from PubChem (CID 155209805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).