methyl 3-[(E)-2-methylbut-2-enyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

C19H28N2O4 — CID 26278032

About methyl 3-[(E)-2-methylbut-2-enyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

methyl 3-[(E)-2-methylbut-2-enyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 26278032) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is methyl 3-[(E)-2-methylbut-2-enyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(E)-2-methylbut-2-enyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
• PubChem CID: 26278032
• Molecular Formula: C19H28N2O4
• Molecular Weight: 348.44 g/mol
• Exact Mass: 348.20
• IUPAC Name: methyl 3-[(E)-2-methylbut-2-enyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
• SMILES: C/C=C(\C)CN1CCc2c(C(=O)OC)c(OC(C)C)cc(=O)n2CC1
• InChI: InChI=1S/C19H28N2O4/c1-6-14(4)12-20-8-7-15-18(19(23)24-5)16(25-13(2)3)11-17(22)21(15)10-9-20/h6,11,13H,7-10,12H2,1-5H3/b14-6+
• InChIKey: MSCFWJOJFCSYQL-MKMNVTDBSA-N
• XLogP: 2.25
• TPSA: 60.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.44
LogP ≤ 5	2.25
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 methyl 3-[(E)-2-methylbut-2-enyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?

The IUPAC name of methyl 3-[(E)-2-methylbut-2-enyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 26278032) is methyl 3-[(E)-2-methylbut-2-enyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

What is the SMILES notation for methyl 3-[(E)-2-methylbut-2-enyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?

The canonical SMILES for methyl 3-[(E)-2-methylbut-2-enyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is C/C=C(\C)CN1CCc2c(C(=O)OC)c(OC(C)C)cc(=O)n2CC1.

What is the InChIKey of methyl 3-[(E)-2-methylbut-2-enyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?

The InChIKey is MSCFWJOJFCSYQL-MKMNVTDBSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-6-14(4)12-20-8-7-15-18(19(23)24-5)16(25-13(2)3)11-17(22)21(15)10-9-20/h6,11,13H,7-10,12H2,1-5H3/b14-6+.

What are the key properties of methyl 3-[(E)-2-methylbut-2-enyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?

methyl 3-[(E)-2-methylbut-2-enyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(E)-2-methylbut-2-enyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 26278032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).