10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;dichloropalladium;9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;2-methylbut-3-yn-2-ol;bis(triphenylphosphane)

C70H63BrCl2F2N6O6P2Pd — CID 157318410

About 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;dichloropalladium;9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;2-methylbut-3-yn-2-ol;bis(triphenylphosphane)

10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;dichloropalladium;9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;2-methylbut-3-yn-2-ol;bis(triphenylphosphane) (PubChem CID 157318410) has the molecular formula C70H63BrCl2F2N6O6P2Pd and a molecular weight of 1441.48 g/mol. Its IUPAC name is 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;dichloropalladium;9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;2-methylbut-3-yn-2-ol;bis(triphenylphosphane).

Molecular Properties

• Compound Name: 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;dichloropalladium;9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;2-methylbut-3-yn-2-ol;bis(triphenylphosphane)
• PubChem CID: 157318410
• Molecular Formula: C70H63BrCl2F2N6O6P2Pd
• Molecular Weight: 1441.48 g/mol
• Exact Mass: 1438.18
• IUPAC Name: 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;dichloropalladium;9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;2-methylbut-3-yn-2-ol;bis(triphenylphosphane)
• SMILES: C#CC(C)(C)O.CC(C)(O)C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2.Cl[Pd]Cl.NC(=O)c1cn2c(n1)-c1cc(Br)c(F)cc1OCC2.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C18H15P.C17H16FN3O3.C12H9BrFN3O2.C5H8O.2ClH.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17(2,23)4-3-10-7-11-14(8-12(10)18)24-6-5-21-9-13(15(19)22)20-16(11)21;13-7-3-6-10(4-8(7)14)19-2-1-17-5-9(11(15)18)16-12(6)17;1-4-5(2,3)6;;;/h2*1-15H;7-9,23H,5-6H2,1-2H3,(H2,19,22);3-5H,1-2H2,(H2,15,18);1,6H,2-3H3;2*1H;/q;;;;;;;+2/p-2
• InChIKey: BDWMJEFRVWTJOM-UHFFFAOYSA-L
• XLogP: 11.90
• TPSA: 180.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1441.48
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;dichloropalladium;9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;2-methylbut-3-yn-2-ol;bis(triphenylphosphane)?

The IUPAC name of 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;dichloropalladium;9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;2-methylbut-3-yn-2-ol;bis(triphenylphosphane) (CID 157318410) is 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;dichloropalladium;9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;2-methylbut-3-yn-2-ol;bis(triphenylphosphane).

What is the SMILES notation for 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;dichloropalladium;9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;2-methylbut-3-yn-2-ol;bis(triphenylphosphane)?

The canonical SMILES for 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;dichloropalladium;9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;2-methylbut-3-yn-2-ol;bis(triphenylphosphane) is C#CC(C)(C)O.CC(C)(O)C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2.Cl[Pd]Cl.NC(=O)c1cn2c(n1)-c1cc(Br)c(F)cc1OCC2.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;dichloropalladium;9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;2-methylbut-3-yn-2-ol;bis(triphenylphosphane)?

The InChIKey is BDWMJEFRVWTJOM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15P.C17H16FN3O3.C12H9BrFN3O2.C5H8O.2ClH.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17(2,23)4-3-10-7-11-14(8-12(10)18)24-6-5-21-9-13(15(19)22)20-16(11)21;13-7-3-6-10(4-8(7)14)19-2-1-17-5-9(11(15)18)16-12(6)17;1-4-5(2,3)6;;;/h2*1-15H;7-9,23H,5-6H2,1-2H3,(H2,19,22);3-5H,1-2H2,(H2,15,18);1,6H,2-3H3;2*1H;/q;;;;;;;+2/p-2.

What are the key properties of 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;dichloropalladium;9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;2-methylbut-3-yn-2-ol;bis(triphenylphosphane)?

10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;dichloropalladium;9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;2-methylbut-3-yn-2-ol;bis(triphenylphosphane) has a molecular weight of 1441.48 g/mol, XLogP of 11.90, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;dichloropalladium;9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;2-methylbut-3-yn-2-ol;bis(triphenylphosphane) is sourced from PubChem (CID 157318410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).