2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde

C35H36N6O6 — CID 90390679

About 2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde

2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde (PubChem CID 90390679) has the molecular formula C35H36N6O6 and a molecular weight of 636.71 g/mol. Its IUPAC name is 2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde.

Molecular Properties

• Compound Name: 2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde
• PubChem CID: 90390679
• Molecular Formula: C35H36N6O6
• Molecular Weight: 636.71 g/mol
• Exact Mass: 636.27
• IUPAC Name: 2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde
• SMILES: Cn1nc(-c2cccc(N3CCOc4cc(C(C)(C)C)ccc4C3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
• InChI: InChI=1S/C35H36N6O6/c1-35(2,3)23-9-10-25-30(18-23)47-17-14-41(33(25)44)29-7-5-6-24(26(29)21-42)27-19-28(34(45)39(4)38-27)37-31-11-8-22(20-36-31)32(43)40-12-15-46-16-13-40/h5-11,18-21H,12-17H2,1-4H3,(H,36,37)
• InChIKey: BRORCUYUFGLALF-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 135.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.71
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde?

The IUPAC name of 2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde (CID 90390679) is 2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde.

What is the SMILES notation for 2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde?

The canonical SMILES for 2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde is Cn1nc(-c2cccc(N3CCOc4cc(C(C)(C)C)ccc4C3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.

What is the InChIKey of 2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde?

The InChIKey is BRORCUYUFGLALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O6/c1-35(2,3)23-9-10-25-30(18-23)47-17-14-41(33(25)44)29-7-5-6-24(26(29)21-42)27-19-28(34(45)39(4)38-27)37-31-11-8-22(20-36-31)32(43)40-12-15-46-16-13-40/h5-11,18-21H,12-17H2,1-4H3,(H,36,37).

What are the key properties of 2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde?

2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde has a molecular weight of 636.71 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde is sourced from PubChem (CID 90390679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).