3-(3-chloro-4-oxocyclohexa-1,5-dien-1-yl)-1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(2-methylpropyl)urea

C22H22ClF2N3O3 — CID 154929684

About 3-(3-chloro-4-oxocyclohexa-1,5-dien-1-yl)-1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(2-methylpropyl)urea

3-(3-chloro-4-oxocyclohexa-1,5-dien-1-yl)-1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(2-methylpropyl)urea (PubChem CID 154929684) has the molecular formula C22H22ClF2N3O3 and a molecular weight of 449.89 g/mol. Its IUPAC name is 3-(3-chloro-4-oxocyclohexa-1,5-dien-1-yl)-1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(2-methylpropyl)urea.

Molecular Properties

• Compound Name: 3-(3-chloro-4-oxocyclohexa-1,5-dien-1-yl)-1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(2-methylpropyl)urea
• PubChem CID: 154929684
• Molecular Formula: C22H22ClF2N3O3
• Molecular Weight: 449.89 g/mol
• Exact Mass: 449.13
• IUPAC Name: 3-(3-chloro-4-oxocyclohexa-1,5-dien-1-yl)-1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(2-methylpropyl)urea
• SMILES: CC(C)CN(C(=O)NC1=CC(Cl)C(=O)C=C1)C(C)c1c[nH]c(=O)c2c(F)cc(F)cc12
• InChI: InChI=1S/C22H22ClF2N3O3/c1-11(2)10-28(22(31)27-14-4-5-19(29)17(23)8-14)12(3)16-9-26-21(30)20-15(16)6-13(24)7-18(20)25/h4-9,11-12,17H,10H2,1-3H3,(H,26,30)(H,27,31)
• InChIKey: LJDVASAHHNUGCW-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 82.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.89
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-oxocyclohexa-1,5-dien-1-yl)-1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(2-methylpropyl)urea?

The IUPAC name of 3-(3-chloro-4-oxocyclohexa-1,5-dien-1-yl)-1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(2-methylpropyl)urea (CID 154929684) is 3-(3-chloro-4-oxocyclohexa-1,5-dien-1-yl)-1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(2-methylpropyl)urea.

What is the SMILES notation for 3-(3-chloro-4-oxocyclohexa-1,5-dien-1-yl)-1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(2-methylpropyl)urea?

The canonical SMILES for 3-(3-chloro-4-oxocyclohexa-1,5-dien-1-yl)-1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(2-methylpropyl)urea is CC(C)CN(C(=O)NC1=CC(Cl)C(=O)C=C1)C(C)c1c[nH]c(=O)c2c(F)cc(F)cc12.

What is the InChIKey of 3-(3-chloro-4-oxocyclohexa-1,5-dien-1-yl)-1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(2-methylpropyl)urea?

The InChIKey is LJDVASAHHNUGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N3O3/c1-11(2)10-28(22(31)27-14-4-5-19(29)17(23)8-14)12(3)16-9-26-21(30)20-15(16)6-13(24)7-18(20)25/h4-9,11-12,17H,10H2,1-3H3,(H,26,30)(H,27,31).

What are the key properties of 3-(3-chloro-4-oxocyclohexa-1,5-dien-1-yl)-1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(2-methylpropyl)urea?

3-(3-chloro-4-oxocyclohexa-1,5-dien-1-yl)-1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(2-methylpropyl)urea has a molecular weight of 449.89 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-oxocyclohexa-1,5-dien-1-yl)-1-[1-(6,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(2-methylpropyl)urea is sourced from PubChem (CID 154929684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).