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

C25H32FN3O4 — CID 118755521

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

methyl 3-[(4-fluorophenyl)methyl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 118755521) has the molecular formula C25H32FN3O4 and a molecular weight of 457.55 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methyl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(4-fluorophenyl)methyl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
• PubChem CID: 118755521
• Molecular Formula: C25H32FN3O4
• Molecular Weight: 457.55 g/mol
• Exact Mass: 457.24
• IUPAC Name: methyl 3-[(4-fluorophenyl)methyl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
• SMILES: COC(=O)c1c(OCC2CCCN(C)C2)cc(=O)n2c1CCN(Cc1ccc(F)cc1)CC2
• InChI: InChI=1S/C25H32FN3O4/c1-27-10-3-4-19(15-27)17-33-22-14-23(30)29-13-12-28(16-18-5-7-20(26)8-6-18)11-9-21(29)24(22)25(31)32-2/h5-8,14,19H,3-4,9-13,15-17H2,1-2H3
• InChIKey: CBUYTNKBKBTUTA-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 64.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.55
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?

The IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 118755521) is methyl 3-[(4-fluorophenyl)methyl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

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

The canonical SMILES for methyl 3-[(4-fluorophenyl)methyl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COC(=O)c1c(OCC2CCCN(C)C2)cc(=O)n2c1CCN(Cc1ccc(F)cc1)CC2.

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

The InChIKey is CBUYTNKBKBTUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O4/c1-27-10-3-4-19(15-27)17-33-22-14-23(30)29-13-12-28(16-18-5-7-20(26)8-6-18)11-9-21(29)24(22)25(31)32-2/h5-8,14,19H,3-4,9-13,15-17H2,1-2H3.

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

methyl 3-[(4-fluorophenyl)methyl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 457.55 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(4-fluorophenyl)methyl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 118755521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).