1-ethyl-7-[3-[(5-fluoro-3-pyridinyl)methyl-[2-(7-oxofuro[2,3-c]pyridin-6-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

C32H36FN5O5 — CID 68673610

About 1-ethyl-7-[3-[(5-fluoro-3-pyridinyl)methyl-[2-(7-oxofuro[2,3-c]pyridin-6-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

1-ethyl-7-[3-[(5-fluoro-3-pyridinyl)methyl-[2-(7-oxofuro[2,3-c]pyridin-6-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (PubChem CID 68673610) has the molecular formula C32H36FN5O5 and a molecular weight of 589.67 g/mol. Its IUPAC name is 1-ethyl-7-[3-[(5-fluoro-3-pyridinyl)methyl-[2-(7-oxofuro[2,3-c]pyridin-6-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

• Compound Name: 1-ethyl-7-[3-[(5-fluoro-3-pyridinyl)methyl-[2-(7-oxofuro[2,3-c]pyridin-6-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
• PubChem CID: 68673610
• Molecular Formula: C32H36FN5O5
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.27
• IUPAC Name: 1-ethyl-7-[3-[(5-fluoro-3-pyridinyl)methyl-[2-(7-oxofuro[2,3-c]pyridin-6-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(CCn3ccc4ccoc4c3=O)Cc3cncc(F)c3)ccc21
• InChI: InChI=1S/C32H36FN5O5/c1-5-38-26-8-7-25(18-27(26)35(4)30(40)32(2,3)31(38)41)42-15-6-11-36(21-22-17-24(33)20-34-19-22)13-14-37-12-9-23-10-16-43-28(23)29(37)39/h7-10,12,16-20H,5-6,11,13-15,21H2,1-4H3
• InChIKey: MHOLHFADLQBUDK-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 101.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(5-fluoro-3-pyridinyl)methyl-[2-(7-oxofuro[2,3-c]pyridin-6-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?

The IUPAC name of 1-ethyl-7-[3-[(5-fluoro-3-pyridinyl)methyl-[2-(7-oxofuro[2,3-c]pyridin-6-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (CID 68673610) is 1-ethyl-7-[3-[(5-fluoro-3-pyridinyl)methyl-[2-(7-oxofuro[2,3-c]pyridin-6-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.

What is the SMILES notation for 1-ethyl-7-[3-[(5-fluoro-3-pyridinyl)methyl-[2-(7-oxofuro[2,3-c]pyridin-6-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?

The canonical SMILES for 1-ethyl-7-[3-[(5-fluoro-3-pyridinyl)methyl-[2-(7-oxofuro[2,3-c]pyridin-6-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(CCn3ccc4ccoc4c3=O)Cc3cncc(F)c3)ccc21.

What is the InChIKey of 1-ethyl-7-[3-[(5-fluoro-3-pyridinyl)methyl-[2-(7-oxofuro[2,3-c]pyridin-6-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?

The InChIKey is MHOLHFADLQBUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O5/c1-5-38-26-8-7-25(18-27(26)35(4)30(40)32(2,3)31(38)41)42-15-6-11-36(21-22-17-24(33)20-34-19-22)13-14-37-12-9-23-10-16-43-28(23)29(37)39/h7-10,12,16-20H,5-6,11,13-15,21H2,1-4H3.

What are the key properties of 1-ethyl-7-[3-[(5-fluoro-3-pyridinyl)methyl-[2-(7-oxofuro[2,3-c]pyridin-6-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?

1-ethyl-7-[3-[(5-fluoro-3-pyridinyl)methyl-[2-(7-oxofuro[2,3-c]pyridin-6-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 589.67 g/mol, XLogP of 4.46, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-7-[3-[(5-fluoro-3-pyridinyl)methyl-[2-(7-oxofuro[2,3-c]pyridin-6-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 68673610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).