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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

C78H86BBrN10O14 — CID 162106171

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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (PubChem CID 162106171) has the molecular formula C78H86BBrN10O14 and a molecular weight of 1478.32 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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
• PubChem CID: 162106171
• Molecular Formula: C78H86BBrN10O14
• Molecular Weight: 1478.32 g/mol
• Exact Mass: 1476.56
• 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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
• SMILES: CC(C)(C)c1ccc2c(c1)OCCN(c1cccc(Br)c1C=O)C2=O.Cn1cc(-c2cccc(N3CCOc4cc(C(C)(C)C)ccc4C3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.Cn1cc(B2OC(C)(C)C(C)(C)O2)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
• InChI: InChI=1S/C36H37N5O6.C22H29BN4O5.C20H20BrNO3/c1-36(2,3)25-9-10-27-31(19-25)47-17-14-41(34(27)44)30-7-5-6-26(28(30)22-42)24-18-29(35(45)39(4)21-24)38-32-11-8-23(20-37-32)33(43)40-12-15-46-16-13-40;1-21(2)22(3,4)32-23(31-21)16-12-17(20(29)26(5)14-16)25-18-7-6-15(13-24-18)19(28)27-8-10-30-11-9-27;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/h5-11,18-22H,12-17H2,1-4H3,(H,37,38);6-7,12-14H,8-11H2,1-5H3,(H,24,25);4-8,11-12H,9-10H2,1-3H3
• InChIKey: ZFNRJIKFOWXLJR-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 264.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1478.32
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (CID 162106171) 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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is CC(C)(C)c1ccc2c(c1)OCCN(c1cccc(Br)c1C=O)C2=O.Cn1cc(-c2cccc(N3CCOc4cc(C(C)(C)C)ccc4C3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.Cn1cc(B2OC(C)(C)C(C)(C)O2)cc(Nc2ccc(C(=O)N3CCOCC3)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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?

The InChIKey is ZFNRJIKFOWXLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O6.C22H29BN4O5.C20H20BrNO3/c1-36(2,3)25-9-10-27-31(19-25)47-17-14-41(34(27)44)30-7-5-6-26(28(30)22-42)24-18-29(35(45)39(4)21-24)38-32-11-8-23(20-37-32)33(43)40-12-15-46-16-13-40;1-21(2)22(3,4)32-23(31-21)16-12-17(20(29)26(5)14-16)25-18-7-6-15(13-24-18)19(28)27-8-10-30-11-9-27;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/h5-11,18-22H,12-17H2,1-4H3,(H,37,38);6-7,12-14H,8-11H2,1-5H3,(H,24,25);4-8,11-12H,9-10H2,1-3H3.

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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one has a molecular weight of 1478.32 g/mol, XLogP of 10.71, 12 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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is sourced from PubChem (CID 162106171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).