8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;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

C62H64N10O12S2 — CID 161365031

About 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;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

8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;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 161365031) has the molecular formula C62H64N10O12S2 and a molecular weight of 1205.39 g/mol. Its IUPAC name is 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;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: 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;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: 161365031
• Molecular Formula: C62H64N10O12S2
• Molecular Weight: 1205.39 g/mol
• Exact Mass: 1204.41
• IUPAC Name: 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;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.Cn1nc(-c2cccc(N3CCOc4cc(C(C)(C)C)ccc4C3=O)c2CO)cc(Nc2ccc(S(C)(=O)=O)cn2)c1=O
• InChI: InChI=1S/C31H33N5O6S.C31H31N5O6S/c2*1-31(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/h6-12,15-17,37H,13-14,18H2,1-5H3,(H,32,33);6-12,15-18H,13-14H2,1-5H3,(H,32,33)
• InChIKey: VPRVDHCMZCTTMM-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 284.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.39
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;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 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;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 161365031) is 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;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 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;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 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;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.Cn1nc(-c2cccc(N3CCOc4cc(C(C)(C)C)ccc4C3=O)c2CO)cc(Nc2ccc(S(C)(=O)=O)cn2)c1=O.

What is the InChIKey of 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;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 VPRVDHCMZCTTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O6S.C31H31N5O6S/c2*1-31(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/h6-12,15-17,37H,13-14,18H2,1-5H3,(H,32,33);6-12,15-18H,13-14H2,1-5H3,(H,32,33).

What are the key properties of 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;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?

8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;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 1205.39 g/mol, XLogP of 7.96, 12 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;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 161365031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).