2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide

C30H33FN4O3 — CID 42751478

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 42751478) has the molecular formula C30H33FN4O3 and a molecular weight of 516.62 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 42751478
• Molecular Formula: C30H33FN4O3
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.25
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCCN2CCOCC2)c1)c1cccc(F)c1
• InChI: InChI=1S/C30H33FN4O3/c31-25-8-3-7-23(19-25)29(36)33-26-9-10-28(35-14-11-22-5-1-2-6-24(22)21-35)27(20-26)30(37)32-12-4-13-34-15-17-38-18-16-34/h1-3,5-10,19-20H,4,11-18,21H2,(H,32,37)(H,33,36)
• InChIKey: JDGOFOOSMFQKHJ-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide (CID 42751478) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide is O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCCN2CCOCC2)c1)c1cccc(F)c1.

What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is JDGOFOOSMFQKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O3/c31-25-8-3-7-23(19-25)29(36)33-26-9-10-28(35-14-11-22-5-1-2-6-24(22)21-35)27(20-26)30(37)32-12-4-13-34-15-17-38-18-16-34/h1-3,5-10,19-20H,4,11-18,21H2,(H,32,37)(H,33,36).

What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide?

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 516.62 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 42751478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).