3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(6-fluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]urea

C22H22ClF2N3O4 — CID 152626275

About 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(6-fluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]urea

3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(6-fluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]urea (PubChem CID 152626275) has the molecular formula C22H22ClF2N3O4 and a molecular weight of 465.88 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(6-fluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]urea.

Molecular Properties

• Compound Name: 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(6-fluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]urea
• PubChem CID: 152626275
• Molecular Formula: C22H22ClF2N3O4
• Molecular Weight: 465.88 g/mol
• Exact Mass: 465.13
• IUPAC Name: 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(6-fluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]urea
• SMILES: C[C@@H](c1c[nH]c(=O)c2ccc(F)cc12)N(CC(CO)CO)C(=O)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C22H22ClF2N3O4/c1-12(18-8-26-21(31)16-4-2-14(24)6-17(16)18)28(9-13(10-29)11-30)22(32)27-15-3-5-20(25)19(23)7-15/h2-8,12-13,29-30H,9-11H2,1H3,(H,26,31)(H,27,32)/t12-/m0/s1
• InChIKey: ZCOVWEHFDIGMTN-LBPRGKRZSA-N
• XLogP: 3.66
• TPSA: 105.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.88
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(6-fluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]urea?

The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(6-fluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]urea (CID 152626275) is 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(6-fluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]urea.

What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(6-fluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]urea?

The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(6-fluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]urea is C[C@@H](c1c[nH]c(=O)c2ccc(F)cc12)N(CC(CO)CO)C(=O)Nc1ccc(F)c(Cl)c1.

What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(6-fluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]urea?

The InChIKey is ZCOVWEHFDIGMTN-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H22ClF2N3O4/c1-12(18-8-26-21(31)16-4-2-14(24)6-17(16)18)28(9-13(10-29)11-30)22(32)27-15-3-5-20(25)19(23)7-15/h2-8,12-13,29-30H,9-11H2,1H3,(H,26,31)(H,27,32)/t12-/m0/s1.

What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(6-fluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]urea?

3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(6-fluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]urea has a molecular weight of 465.88 g/mol, XLogP of 3.66, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(6-fluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]urea is sourced from PubChem (CID 152626275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).