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

C23H31N3O4 — CID 74843760

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

N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-3-(2-methylbut-2-enyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide (PubChem CID 74843760) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-3-(2-methylbut-2-enyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide.

Molecular Properties

• Compound Name: N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-3-(2-methylbut-2-enyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
• PubChem CID: 74843760
• Molecular Formula: C23H31N3O4
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.23
• IUPAC Name: N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-3-(2-methylbut-2-enyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
• SMILES: CC=C(C)CN1CCc2c(C(=O)N(C)C(C)c3ccco3)c(OC)cc(=O)n2CC1
• InChI: InChI=1S/C23H31N3O4/c1-6-16(2)15-25-10-9-18-22(20(29-5)14-21(27)26(18)12-11-25)23(28)24(4)17(3)19-8-7-13-30-19/h6-8,13-14,17H,9-12,15H2,1-5H3
• InChIKey: KAOAQGGRUSKUAC-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 67.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-3-(2-methylbut-2-enyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide (CID 74843760) is N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-3-(2-methylbut-2-enyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide.

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

The canonical SMILES for N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-3-(2-methylbut-2-enyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide is CC=C(C)CN1CCc2c(C(=O)N(C)C(C)c3ccco3)c(OC)cc(=O)n2CC1.

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

The InChIKey is KAOAQGGRUSKUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-6-16(2)15-25-10-9-18-22(20(29-5)14-21(27)26(18)12-11-25)23(28)24(4)17(3)19-8-7-13-30-19/h6-8,13-14,17H,9-12,15H2,1-5H3.

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

N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-3-(2-methylbut-2-enyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-3-(2-methylbut-2-enyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide is sourced from PubChem (CID 74843760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).