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

C29H31FN4O3 — CID 42751375

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 42751375) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 42751375
• Molecular Formula: C29H31FN4O3
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.24
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCN2CCOCC2)c1)c1ccccc1F
• InChI: InChI=1S/C29H31FN4O3/c30-26-8-4-3-7-24(26)29(36)32-23-9-10-27(34-13-11-21-5-1-2-6-22(21)20-34)25(19-23)28(35)31-12-14-33-15-17-37-18-16-33/h1-10,19H,11-18,20H2,(H,31,35)(H,32,36)
• InChIKey: XMGVSWNQGAZIFQ-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 73.91 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	502.59
LogP ≤ 5	3.70
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'}

Frequently Asked Questions

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

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide (CID 42751375) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide.

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

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide is O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCN2CCOCC2)c1)c1ccccc1F.

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

The InChIKey is XMGVSWNQGAZIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3/c30-26-8-4-3-7-24(26)29(36)32-23-9-10-27(34-13-11-21-5-1-2-6-22(21)20-34)25(19-23)28(35)31-12-14-33-15-17-37-18-16-33/h1-10,19H,11-18,20H2,(H,31,35)(H,32,36).

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 502.59 g/mol, XLogP of 3.70, 7 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-[(2-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 42751375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).