N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorophenyl)carbamoylamino]benzamide

C27H29FN4O2 — CID 4693590

About N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorophenyl)carbamoylamino]benzamide

N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorophenyl)carbamoylamino]benzamide (PubChem CID 4693590) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorophenyl)carbamoylamino]benzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorophenyl)carbamoylamino]benzamide
• PubChem CID: 4693590
• Molecular Formula: C27H29FN4O2
• Molecular Weight: 460.55 g/mol
• Exact Mass: 460.23
• IUPAC Name: N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorophenyl)carbamoylamino]benzamide
• SMILES: CCC(C)NC(=O)c1cc(NC(=O)Nc2ccccc2F)ccc1N1CCc2ccccc2C1
• InChI: InChI=1S/C27H29FN4O2/c1-3-18(2)29-26(33)22-16-21(30-27(34)31-24-11-7-6-10-23(24)28)12-13-25(22)32-15-14-19-8-4-5-9-20(19)17-32/h4-13,16,18H,3,14-15,17H2,1-2H3,(H,29,33)(H2,30,31,34)
• InChIKey: SEARKAWGOLVJIT-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.55
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorophenyl)carbamoylamino]benzamide?

The IUPAC name of N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorophenyl)carbamoylamino]benzamide (CID 4693590) is N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorophenyl)carbamoylamino]benzamide.

What is the SMILES notation for N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorophenyl)carbamoylamino]benzamide?

The canonical SMILES for N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorophenyl)carbamoylamino]benzamide is CCC(C)NC(=O)c1cc(NC(=O)Nc2ccccc2F)ccc1N1CCc2ccccc2C1.

What is the InChIKey of N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorophenyl)carbamoylamino]benzamide?

The InChIKey is SEARKAWGOLVJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-3-18(2)29-26(33)22-16-21(30-27(34)31-24-11-7-6-10-23(24)28)12-13-25(22)32-15-14-19-8-4-5-9-20(19)17-32/h4-13,16,18H,3,14-15,17H2,1-2H3,(H,29,33)(H2,30,31,34).

What are the key properties of N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorophenyl)carbamoylamino]benzamide?

N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorophenyl)carbamoylamino]benzamide has a molecular weight of 460.55 g/mol, XLogP of 5.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorophenyl)carbamoylamino]benzamide is sourced from PubChem (CID 4693590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).