1-ethyl-7-[3-[(3-fluorophenyl)methyl-[2-(1-oxoisoquinolin-2-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

C35H39FN4O4 — CID 68673982

About 1-ethyl-7-[3-[(3-fluorophenyl)methyl-[2-(1-oxoisoquinolin-2-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

1-ethyl-7-[3-[(3-fluorophenyl)methyl-[2-(1-oxoisoquinolin-2-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (PubChem CID 68673982) has the molecular formula C35H39FN4O4 and a molecular weight of 598.72 g/mol. Its IUPAC name is 1-ethyl-7-[3-[(3-fluorophenyl)methyl-[2-(1-oxoisoquinolin-2-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

• Compound Name: 1-ethyl-7-[3-[(3-fluorophenyl)methyl-[2-(1-oxoisoquinolin-2-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
• PubChem CID: 68673982
• Molecular Formula: C35H39FN4O4
• Molecular Weight: 598.72 g/mol
• Exact Mass: 598.30
• IUPAC Name: 1-ethyl-7-[3-[(3-fluorophenyl)methyl-[2-(1-oxoisoquinolin-2-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
• SMILES: CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4ccccc4c3=O)Cc3cccc(F)c3)ccc21
• InChI: InChI=1S/C35H39FN4O4/c1-5-40-30-15-14-28(23-31(30)37(4)33(42)35(2,3)34(40)43)44-21-9-17-38(24-25-10-8-12-27(36)22-25)19-20-39-18-16-26-11-6-7-13-29(26)32(39)41/h6-8,10-16,18,22-23H,5,9,17,19-21,24H2,1-4H3
• InChIKey: RMPOXPRODWZHJB-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 75.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.72
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-[3-[(3-fluorophenyl)methyl-[2-(1-oxoisoquinolin-2-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?

The IUPAC name of 1-ethyl-7-[3-[(3-fluorophenyl)methyl-[2-(1-oxoisoquinolin-2-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (CID 68673982) is 1-ethyl-7-[3-[(3-fluorophenyl)methyl-[2-(1-oxoisoquinolin-2-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.

What is the SMILES notation for 1-ethyl-7-[3-[(3-fluorophenyl)methyl-[2-(1-oxoisoquinolin-2-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?

The canonical SMILES for 1-ethyl-7-[3-[(3-fluorophenyl)methyl-[2-(1-oxoisoquinolin-2-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4ccccc4c3=O)Cc3cccc(F)c3)ccc21.

What is the InChIKey of 1-ethyl-7-[3-[(3-fluorophenyl)methyl-[2-(1-oxoisoquinolin-2-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?

The InChIKey is RMPOXPRODWZHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN4O4/c1-5-40-30-15-14-28(23-31(30)37(4)33(42)35(2,3)34(40)43)44-21-9-17-38(24-25-10-8-12-27(36)22-25)19-20-39-18-16-26-11-6-7-13-29(26)32(39)41/h6-8,10-16,18,22-23H,5,9,17,19-21,24H2,1-4H3.

What are the key properties of 1-ethyl-7-[3-[(3-fluorophenyl)methyl-[2-(1-oxoisoquinolin-2-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?

1-ethyl-7-[3-[(3-fluorophenyl)methyl-[2-(1-oxoisoquinolin-2-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 598.72 g/mol, XLogP of 5.47, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-7-[3-[(3-fluorophenyl)methyl-[2-(1-oxoisoquinolin-2-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 68673982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).