1-(2-fluorophenyl)-3-[2-(3-methyl-3-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea

C27H28FN3O2 — CID 86936317

About 1-(2-fluorophenyl)-3-[2-(3-methyl-3-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea

1-(2-fluorophenyl)-3-[2-(3-methyl-3-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea (PubChem CID 86936317) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[2-(3-methyl-3-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea.

Molecular Properties

• Compound Name: 1-(2-fluorophenyl)-3-[2-(3-methyl-3-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
• PubChem CID: 86936317
• Molecular Formula: C27H28FN3O2
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.22
• IUPAC Name: 1-(2-fluorophenyl)-3-[2-(3-methyl-3-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
• SMILES: CC(C)(CC(=O)N1CCc2c(cccc2NC(=O)Nc2ccccc2F)C1)c1ccccc1
• InChI: InChI=1S/C27H28FN3O2/c1-27(2,20-10-4-3-5-11-20)17-25(32)31-16-15-21-19(18-31)9-8-14-23(21)29-26(33)30-24-13-7-6-12-22(24)28/h3-14H,15-18H2,1-2H3,(H2,29,30,33)
• InChIKey: CCKWCQNGHPGYPN-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[2-(3-methyl-3-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea?

The IUPAC name of 1-(2-fluorophenyl)-3-[2-(3-methyl-3-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea (CID 86936317) is 1-(2-fluorophenyl)-3-[2-(3-methyl-3-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea.

What is the SMILES notation for 1-(2-fluorophenyl)-3-[2-(3-methyl-3-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea?

The canonical SMILES for 1-(2-fluorophenyl)-3-[2-(3-methyl-3-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea is CC(C)(CC(=O)N1CCc2c(cccc2NC(=O)Nc2ccccc2F)C1)c1ccccc1.

What is the InChIKey of 1-(2-fluorophenyl)-3-[2-(3-methyl-3-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea?

The InChIKey is CCKWCQNGHPGYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2/c1-27(2,20-10-4-3-5-11-20)17-25(32)31-16-15-21-19(18-31)9-8-14-23(21)29-26(33)30-24-13-7-6-12-22(24)28/h3-14H,15-18H2,1-2H3,(H2,29,30,33).

What are the key properties of 1-(2-fluorophenyl)-3-[2-(3-methyl-3-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea?

1-(2-fluorophenyl)-3-[2-(3-methyl-3-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea has a molecular weight of 445.54 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluorophenyl)-3-[2-(3-methyl-3-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea is sourced from PubChem (CID 86936317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).