4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-8-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one;2-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde

C62H62N10O14S2 — CID 158492449

About 4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-8-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one;2-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde

4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-8-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one;2-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde (PubChem CID 158492449) has the molecular formula C62H62N10O14S2 and a molecular weight of 1235.37 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-8-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one;2-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-8-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one;2-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde
• PubChem CID: 158492449
• Molecular Formula: C62H62N10O14S2
• Molecular Weight: 1235.37 g/mol
• Exact Mass: 1234.39
• IUPAC Name: 4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-8-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one;2-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde
• SMILES: Cn1nc(-c2cccc(N3CCOc4cc(C(C)(C)C=O)ccc4C3=O)c2C=O)cc(Nc2ccc(S(C)(=O)=O)cn2)c1=O.Cn1nc(-c2cccc(N3CCOc4cc(C(C)(C)CO)ccc4C3=O)c2CO)cc(Nc2ccc(S(C)(=O)=O)cn2)c1=O
• InChI: InChI=1S/C31H33N5O7S.C31H29N5O7S/c2*1-31(2,18-38)19-8-10-22-27(14-19)43-13-12-36(29(22)39)26-7-5-6-21(23(26)17-37)24-15-25(30(40)35(3)34-24)33-28-11-9-20(16-32-28)44(4,41)42/h5-11,14-16,37-38H,12-13,17-18H2,1-4H3,(H,32,33);5-11,14-18H,12-13H2,1-4H3,(H,32,33)
• InChIKey: HIWCUHFWEFEYRD-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 321.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.37
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-8-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one;2-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde?

The IUPAC name of 4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-8-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one;2-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde (CID 158492449) is 4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-8-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one;2-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde.

What is the SMILES notation for 4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-8-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one;2-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde?

The canonical SMILES for 4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-8-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one;2-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde is Cn1nc(-c2cccc(N3CCOc4cc(C(C)(C)C=O)ccc4C3=O)c2C=O)cc(Nc2ccc(S(C)(=O)=O)cn2)c1=O.Cn1nc(-c2cccc(N3CCOc4cc(C(C)(C)CO)ccc4C3=O)c2CO)cc(Nc2ccc(S(C)(=O)=O)cn2)c1=O.

What is the InChIKey of 4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-8-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one;2-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde?

The InChIKey is HIWCUHFWEFEYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O7S.C31H29N5O7S/c2*1-31(2,18-38)19-8-10-22-27(14-19)43-13-12-36(29(22)39)26-7-5-6-21(23(26)17-37)24-15-25(30(40)35(3)34-24)33-28-11-9-20(16-32-28)44(4,41)42/h5-11,14-16,37-38H,12-13,17-18H2,1-4H3,(H,32,33);5-11,14-18H,12-13H2,1-4H3,(H,32,33).

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

4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-8-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one;2-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde has a molecular weight of 1235.37 g/mol, XLogP of 6.11, 16 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-8-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one;2-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde is sourced from PubChem (CID 158492449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).