butyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate

C25H21Cl2N3O2 — CID 67541419

About butyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate

butyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate (PubChem CID 67541419) has the molecular formula C25H21Cl2N3O2 and a molecular weight of 466.37 g/mol. Its IUPAC name is butyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate.

Molecular Properties

• Compound Name: butyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
• PubChem CID: 67541419
• Molecular Formula: C25H21Cl2N3O2
• Molecular Weight: 466.37 g/mol
• Exact Mass: 465.10
• IUPAC Name: butyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
• SMILES: CCCCOC(=O)Nc1ncc2c(c1C#N)-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2
• InChI: InChI=1S/C25H21Cl2N3O2/c1-2-3-10-32-25(31)30-24-20(13-28)23-16(14-29-24)11-19(17-6-4-5-7-18(17)23)15-8-9-21(26)22(27)12-15/h4-9,12,14,19H,2-3,10-11H2,1H3,(H,29,30,31)
• InChIKey: QXMZVVRDNJVKGP-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.37
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?

The IUPAC name of butyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate (CID 67541419) is butyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate.

What is the SMILES notation for butyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?

The canonical SMILES for butyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate is CCCCOC(=O)Nc1ncc2c(c1C#N)-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2.

What is the InChIKey of butyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?

The InChIKey is QXMZVVRDNJVKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O2/c1-2-3-10-32-25(31)30-24-20(13-28)23-16(14-29-24)11-19(17-6-4-5-7-18(17)23)15-8-9-21(26)22(27)12-15/h4-9,12,14,19H,2-3,10-11H2,1H3,(H,29,30,31).

What are the key properties of butyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?

butyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate has a molecular weight of 466.37 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate is sourced from PubChem (CID 67541419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).