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

C31H31N5O6S — CID 90391323

About 2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[(5-methylsulfonyl-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-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]benzaldehyde (PubChem CID 90391323) has the molecular formula C31H31N5O6S and a molecular weight of 601.69 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-methylsulfonyl-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-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]benzaldehyde
• PubChem CID: 90391323
• Molecular Formula: C31H31N5O6S
• Molecular Weight: 601.69 g/mol
• Exact Mass: 601.20
• IUPAC Name: 2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]benzaldehyde
• SMILES: Cn1nc(-c2cccc(N3CCOc4cc(C(C)(C)C)ccc4C3=O)c2C=O)cc(Nc2ccc(S(C)(=O)=O)cn2)c1=O
• InChI: InChI=1S/C31H31N5O6S/c1-31(2,3)19-9-11-22-27(15-19)42-14-13-36(29(22)38)26-8-6-7-21(23(26)18-37)24-16-25(30(39)35(4)34-24)33-28-12-10-20(17-32-28)43(5,40)41/h6-12,15-18H,13-14H2,1-5H3,(H,32,33)
• InChIKey: GZMSGZWJFLBGLW-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 140.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.69
LogP ≤ 5	4.14
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-methylsulfonyl-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-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]benzaldehyde (CID 90391323) is 2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[(5-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]benzaldehyde is Cn1nc(-c2cccc(N3CCOc4cc(C(C)(C)C)ccc4C3=O)c2C=O)cc(Nc2ccc(S(C)(=O)=O)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-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]benzaldehyde?

The InChIKey is GZMSGZWJFLBGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O6S/c1-31(2,3)19-9-11-22-27(15-19)42-14-13-36(29(22)38)26-8-6-7-21(23(26)18-37)24-16-25(30(39)35(4)34-24)33-28-12-10-20(17-32-28)43(5,40)41/h6-12,15-18H,13-14H2,1-5H3,(H,32,33).

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-methylsulfonyl-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-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]benzaldehyde has a molecular weight of 601.69 g/mol, XLogP of 4.14, 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-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]benzaldehyde is sourced from PubChem (CID 90391323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).