[3-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C36H48N6O6 — CID 68610380

About [3-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[3-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 68610380) has the molecular formula C36H48N6O6 and a molecular weight of 660.82 g/mol. Its IUPAC name is [3-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 68610380
• Molecular Formula: C36H48N6O6
• Molecular Weight: 660.82 g/mol
• Exact Mass: 660.36
• IUPAC Name: [3-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCOCC3)CC2)cc2c1NCCO2
• InChI: InChI=1S/C36H48N6O6/c1-25-22-26(23-31-33(25)37-11-19-47-31)24-32(34(43)40-12-7-28(8-13-40)39-17-20-46-21-18-39)48-36(45)41-14-9-29(10-15-41)42-16-6-27-4-2-3-5-30(27)38-35(42)44/h2-5,22-23,28-29,32,37H,6-21,24H2,1H3,(H,38,44)
• InChIKey: LUERLCLBLKQYES-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 115.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.82
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [3-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 68610380) is [3-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [3-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [3-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is Cc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCOCC3)CC2)cc2c1NCCO2.

What is the InChIKey of [3-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is LUERLCLBLKQYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N6O6/c1-25-22-26(23-31-33(25)37-11-19-47-31)24-32(34(43)40-12-7-28(8-13-40)39-17-20-46-21-18-39)48-36(45)41-14-9-29(10-15-41)42-16-6-27-4-2-3-5-30(27)38-35(42)44/h2-5,22-23,28-29,32,37H,6-21,24H2,1H3,(H,38,44).

What are the key properties of [3-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[3-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 660.82 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 68610380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).