3-(2-chloropyridine-4-carbonyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

C23H23ClN4O5 — CID 45167372

About 3-(2-chloropyridine-4-carbonyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

3-(2-chloropyridine-4-carbonyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide (PubChem CID 45167372) has the molecular formula C23H23ClN4O5 and a molecular weight of 470.91 g/mol. Its IUPAC name is 3-(2-chloropyridine-4-carbonyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chloropyridine-4-carbonyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
• PubChem CID: 45167372
• Molecular Formula: C23H23ClN4O5
• Molecular Weight: 470.91 g/mol
• Exact Mass: 470.14
• IUPAC Name: 3-(2-chloropyridine-4-carbonyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
• SMILES: COc1cc(=O)n2c(c1C(=O)NC(C)c1ccco1)CCN(C(=O)c1ccnc(Cl)c1)CC2
• InChI: InChI=1S/C23H23ClN4O5/c1-14(17-4-3-11-33-17)26-22(30)21-16-6-8-27(23(31)15-5-7-25-19(24)12-15)9-10-28(16)20(29)13-18(21)32-2/h3-5,7,11-14H,6,8-10H2,1-2H3,(H,26,30)
• InChIKey: DPUUYRIMACYDBO-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 106.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.91
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloropyridine-4-carbonyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?

The IUPAC name of 3-(2-chloropyridine-4-carbonyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide (CID 45167372) is 3-(2-chloropyridine-4-carbonyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide.

What is the SMILES notation for 3-(2-chloropyridine-4-carbonyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?

The canonical SMILES for 3-(2-chloropyridine-4-carbonyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide is COc1cc(=O)n2c(c1C(=O)NC(C)c1ccco1)CCN(C(=O)c1ccnc(Cl)c1)CC2.

What is the InChIKey of 3-(2-chloropyridine-4-carbonyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?

The InChIKey is DPUUYRIMACYDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O5/c1-14(17-4-3-11-33-17)26-22(30)21-16-6-8-27(23(31)15-5-7-25-19(24)12-15)9-10-28(16)20(29)13-18(21)32-2/h3-5,7,11-14H,6,8-10H2,1-2H3,(H,26,30).

What are the key properties of 3-(2-chloropyridine-4-carbonyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?

3-(2-chloropyridine-4-carbonyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide has a molecular weight of 470.91 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloropyridine-4-carbonyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide is sourced from PubChem (CID 45167372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).