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

C62H58Cl2N10O14S2 — CID 160865974

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

6-chloro-2-methyl-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazin-3-one;2-chloro-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde;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 160865974) has the molecular formula C62H58Cl2N10O14S2 and a molecular weight of 1302.24 g/mol. Its IUPAC name is 6-chloro-2-methyl-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazin-3-one;2-chloro-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde;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: 6-chloro-2-methyl-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazin-3-one;2-chloro-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde;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: 160865974
• Molecular Formula: C62H58Cl2N10O14S2
• Molecular Weight: 1302.24 g/mol
• Exact Mass: 1300.30
• IUPAC Name: 6-chloro-2-methyl-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazin-3-one;2-chloro-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde;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: CC(C)(C=O)c1ccc2c(c1)OCCN(c1cccc(Cl)c1C=O)C2=O.Cn1nc(-c2cccc(N3CCOc4cc(C(C)(C)C=O)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/C31H29N5O7S.C20H18ClNO4.C11H11ClN4O3S/c1-31(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;1-20(2,12-24)13-6-7-14-18(10-13)26-9-8-22(19(14)25)17-5-3-4-16(21)15(17)11-23;1-16-11(17)8(5-9(12)15-16)14-10-4-3-7(6-13-10)20(2,18)19/h5-11,14-18H,12-13H2,1-4H3,(H,32,33);3-7,10-12H,8-9H2,1-2H3;3-6H,1-2H3,(H,13,14)
• InChIKey: SLCUKCPFEHLHOT-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 315.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1302.24
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
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 6-chloro-2-methyl-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazin-3-one;2-chloro-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde;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 6-chloro-2-methyl-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazin-3-one;2-chloro-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde;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 160865974) is 6-chloro-2-methyl-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazin-3-one;2-chloro-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde;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 6-chloro-2-methyl-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazin-3-one;2-chloro-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde;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 6-chloro-2-methyl-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazin-3-one;2-chloro-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde;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 CC(C)(C=O)c1ccc2c(c1)OCCN(c1cccc(Cl)c1C=O)C2=O.Cn1nc(-c2cccc(N3CCOc4cc(C(C)(C)C=O)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 6-chloro-2-methyl-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazin-3-one;2-chloro-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde;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 SLCUKCPFEHLHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O7S.C20H18ClNO4.C11H11ClN4O3S/c1-31(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;1-20(2,12-24)13-6-7-14-18(10-13)26-9-8-22(19(14)25)17-5-3-4-16(21)15(17)11-23;1-16-11(17)8(5-9(12)15-16)14-10-4-3-7(6-13-10)20(2,18)19/h5-11,14-18H,12-13H2,1-4H3,(H,32,33);3-7,10-12H,8-9H2,1-2H3;3-6H,1-2H3,(H,13,14).

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

6-chloro-2-methyl-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazin-3-one;2-chloro-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde;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 1302.24 g/mol, XLogP of 7.96, 15 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-methyl-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazin-3-one;2-chloro-6-[8-(2-methyl-1-oxopropan-2-yl)-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl]benzaldehyde;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 160865974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).