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

C23H27FN2O4 — CID 42274598

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

methyl 9-[(4-fluorophenyl)methoxy]-3-[(E)-2-methylbut-2-enyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 42274598) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is methyl 9-[(4-fluorophenyl)methoxy]-3-[(E)-2-methylbut-2-enyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

• Compound Name: methyl 9-[(4-fluorophenyl)methoxy]-3-[(E)-2-methylbut-2-enyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
• PubChem CID: 42274598
• Molecular Formula: C23H27FN2O4
• Molecular Weight: 414.48 g/mol
• Exact Mass: 414.20
• IUPAC Name: methyl 9-[(4-fluorophenyl)methoxy]-3-[(E)-2-methylbut-2-enyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
• SMILES: C/C=C(\C)CN1CCc2c(C(=O)OC)c(OCc3ccc(F)cc3)cc(=O)n2CC1
• InChI: InChI=1S/C23H27FN2O4/c1-4-16(2)14-25-10-9-19-22(23(28)29-3)20(13-21(27)26(19)12-11-25)30-15-17-5-7-18(24)8-6-17/h4-8,13H,9-12,14-15H2,1-3H3/b16-4+
• InChIKey: NRQHNGQVRCPWFD-AYSLTRBKSA-N
• XLogP: 3.18
• TPSA: 60.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.48
LogP ≤ 5	3.18
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 9-[(4-fluorophenyl)methoxy]-3-[(E)-2-methylbut-2-enyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?

The IUPAC name of methyl 9-[(4-fluorophenyl)methoxy]-3-[(E)-2-methylbut-2-enyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 42274598) is methyl 9-[(4-fluorophenyl)methoxy]-3-[(E)-2-methylbut-2-enyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

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

The canonical SMILES for methyl 9-[(4-fluorophenyl)methoxy]-3-[(E)-2-methylbut-2-enyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is C/C=C(\C)CN1CCc2c(C(=O)OC)c(OCc3ccc(F)cc3)cc(=O)n2CC1.

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

The InChIKey is NRQHNGQVRCPWFD-AYSLTRBKSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-4-16(2)14-25-10-9-19-22(23(28)29-3)20(13-21(27)26(19)12-11-25)30-15-17-5-7-18(24)8-6-17/h4-8,13H,9-12,14-15H2,1-3H3/b16-4+.

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

methyl 9-[(4-fluorophenyl)methoxy]-3-[(E)-2-methylbut-2-enyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[(4-fluorophenyl)methoxy]-3-[(E)-2-methylbut-2-enyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 42274598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).