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

C36H42N6O4 — CID 59548549

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

8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 59548549) has the molecular formula C36H42N6O4 and a molecular weight of 622.77 g/mol. Its IUPAC name is 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

• Compound Name: 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
• PubChem CID: 59548549
• Molecular Formula: C36H42N6O4
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.33
• IUPAC Name: 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
• SMILES: CN1CCN(c2ccc(Nc3cc(-c4cccc(N5CCOc6cc(C(C)(C)C)ccc6C5=O)c4CO)cn(C)c3=O)nc2)CC1
• InChI: InChI=1S/C36H42N6O4/c1-36(2,3)25-9-11-28-32(20-25)46-18-17-42(34(28)44)31-8-6-7-27(29(31)23-43)24-19-30(35(45)40(5)22-24)38-33-12-10-26(21-37-33)41-15-13-39(4)14-16-41/h6-12,19-22,43H,13-18,23H2,1-5H3,(H,37,38)
• InChIKey: XXXHTLITYCXLCR-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 103.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The IUPAC name of 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 59548549) is 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

What is the SMILES notation for 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The canonical SMILES for 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CN1CCN(c2ccc(Nc3cc(-c4cccc(N5CCOc6cc(C(C)(C)C)ccc6C5=O)c4CO)cn(C)c3=O)nc2)CC1.

What is the InChIKey of 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The InChIKey is XXXHTLITYCXLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O4/c1-36(2,3)25-9-11-28-32(20-25)46-18-17-42(34(28)44)31-8-6-7-27(29(31)23-43)24-19-30(35(45)40(5)22-24)38-33-12-10-26(21-37-33)41-15-13-39(4)14-16-41/h6-12,19-22,43H,13-18,23H2,1-5H3,(H,37,38).

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

8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 622.77 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 59548549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).