2-bromo-6-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-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;6-chloro-2-methyl-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazin-3-one

C62H62BrClN10O12S2 — CID 158084649

About 2-bromo-6-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-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;6-chloro-2-methyl-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazin-3-one

2-bromo-6-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-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;6-chloro-2-methyl-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazin-3-one (PubChem CID 158084649) has the molecular formula C62H62BrClN10O12S2 and a molecular weight of 1318.73 g/mol. Its IUPAC name is 2-bromo-6-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-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;6-chloro-2-methyl-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-bromo-6-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-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;6-chloro-2-methyl-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazin-3-one
• PubChem CID: 158084649
• Molecular Formula: C62H62BrClN10O12S2
• Molecular Weight: 1318.73 g/mol
• Exact Mass: 1316.29
• IUPAC Name: 2-bromo-6-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-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;6-chloro-2-methyl-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazin-3-one
• SMILES: CC(C)(C)c1ccc2c(c1)OCCN(c1cccc(Br)c1C=O)C2=O.Cn1nc(-c2cccc(N3CCOc4cc(C(C)(C)C)ccc4C3=O)c2C=O)cc(Nc2ccc(S(C)(=O)=O)cn2)c1=O.Cn1nc(Cl)cc(Nc2ccc(S(C)(=O)=O)cn2)c1=O
• InChI: InChI=1S/C31H31N5O6S.C20H20BrNO3.C11H11ClN4O3S/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;1-20(2,3)13-7-8-14-18(11-13)25-10-9-22(19(14)24)17-6-4-5-16(21)15(17)12-23;1-16-11(17)8(5-9(12)15-16)14-10-4-3-7(6-13-10)20(2,18)19/h6-12,15-18H,13-14H2,1-5H3,(H,32,33);4-8,11-12H,9-10H2,1-3H3;3-6H,1-2H3,(H,13,14)
• InChIKey: FNJBMYJMHCAXGY-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 281.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1318.73
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	2
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 2-bromo-6-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-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;6-chloro-2-methyl-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazin-3-one?

The IUPAC name of 2-bromo-6-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-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;6-chloro-2-methyl-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazin-3-one (CID 158084649) is 2-bromo-6-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-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;6-chloro-2-methyl-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazin-3-one.

What is the SMILES notation for 2-bromo-6-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-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;6-chloro-2-methyl-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazin-3-one?

The canonical SMILES for 2-bromo-6-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-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;6-chloro-2-methyl-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazin-3-one is CC(C)(C)c1ccc2c(c1)OCCN(c1cccc(Br)c1C=O)C2=O.Cn1nc(-c2cccc(N3CCOc4cc(C(C)(C)C)ccc4C3=O)c2C=O)cc(Nc2ccc(S(C)(=O)=O)cn2)c1=O.Cn1nc(Cl)cc(Nc2ccc(S(C)(=O)=O)cn2)c1=O.

What is the InChIKey of 2-bromo-6-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-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;6-chloro-2-methyl-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazin-3-one?

The InChIKey is FNJBMYJMHCAXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O6S.C20H20BrNO3.C11H11ClN4O3S/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;1-20(2,3)13-7-8-14-18(11-13)25-10-9-22(19(14)24)17-6-4-5-16(21)15(17)12-23;1-16-11(17)8(5-9(12)15-16)14-10-4-3-7(6-13-10)20(2,18)19/h6-12,15-18H,13-14H2,1-5H3,(H,32,33);4-8,11-12H,9-10H2,1-3H3;3-6H,1-2H3,(H,13,14).

What are the key properties of 2-bromo-6-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-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;6-chloro-2-methyl-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazin-3-one?

2-bromo-6-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-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;6-chloro-2-methyl-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazin-3-one has a molecular weight of 1318.73 g/mol, XLogP of 9.71, 11 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-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;6-chloro-2-methyl-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazin-3-one is sourced from PubChem (CID 158084649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).