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

C27H25FN4O4S — CID 166378934

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

1-[2-[4-(3-cyanopropylsulfonyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea (PubChem CID 166378934) has the molecular formula C27H25FN4O4S and a molecular weight of 520.59 g/mol. Its IUPAC name is 1-[2-[4-(3-cyanopropylsulfonyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[4-(3-cyanopropylsulfonyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea
• PubChem CID: 166378934
• Molecular Formula: C27H25FN4O4S
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.16
• IUPAC Name: 1-[2-[4-(3-cyanopropylsulfonyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea
• SMILES: N#CCCCS(=O)(=O)c1ccc(C(=O)N2CCc3c(cccc3NC(=O)Nc3ccccc3F)C2)cc1
• InChI: InChI=1S/C27H25FN4O4S/c28-23-7-1-2-8-25(23)31-27(34)30-24-9-5-6-20-18-32(16-14-22(20)24)26(33)19-10-12-21(13-11-19)37(35,36)17-4-3-15-29/h1-2,5-13H,3-4,14,16-18H2,(H2,30,31,34)
• InChIKey: FGFOUQRJUMCPIF-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 119.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-[4-(3-cyanopropylsulfonyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea (CID 166378934) is 1-[2-[4-(3-cyanopropylsulfonyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea.

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

The canonical SMILES for 1-[2-[4-(3-cyanopropylsulfonyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea is N#CCCCS(=O)(=O)c1ccc(C(=O)N2CCc3c(cccc3NC(=O)Nc3ccccc3F)C2)cc1.

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

The InChIKey is FGFOUQRJUMCPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O4S/c28-23-7-1-2-8-25(23)31-27(34)30-24-9-5-6-20-18-32(16-14-22(20)24)26(33)19-10-12-21(13-11-19)37(35,36)17-4-3-15-29/h1-2,5-13H,3-4,14,16-18H2,(H2,30,31,34).

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

1-[2-[4-(3-cyanopropylsulfonyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea has a molecular weight of 520.59 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(3-cyanopropylsulfonyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 166378934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).