2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;bis(2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine);3-chloropropan-1-amine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5,6-dihydro-4H-1,3-oxazin-2-amine;methane;methyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;dihydrochloride

C98H99BBr4Cl3F4N15O11 — CID 164978443

About 2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;bis(2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine);3-chloropropan-1-amine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5,6-dihydro-4H-1,3-oxazin-2-amine;methane;methyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;dihydrochloride

2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;bis(2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine);3-chloropropan-1-amine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5,6-dihydro-4H-1,3-oxazin-2-amine;methane;methyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;dihydrochloride (PubChem CID 164978443) has the molecular formula C98H99BBr4Cl3F4N15O11 and a molecular weight of 2175.74 g/mol. Its IUPAC name is 2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;bis(2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine);3-chloropropan-1-amine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5,6-dihydro-4H-1,3-oxazin-2-amine;methane;methyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;dihydrochloride.

Molecular Properties

• Compound Name: 2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;bis(2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine);3-chloropropan-1-amine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5,6-dihydro-4H-1,3-oxazin-2-amine;methane;methyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;dihydrochloride
• PubChem CID: 164978443
• Molecular Formula: C98H99BBr4Cl3F4N15O11
• Molecular Weight: 2175.74 g/mol
• Exact Mass: 2169.35
• IUPAC Name: 2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;bis(2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine);3-chloropropan-1-amine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5,6-dihydro-4H-1,3-oxazin-2-amine;methane;methyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;dihydrochloride
• SMILES: C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cn5c(n4)OCCC5)c3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.Cl.Cl.Fc1c(Br)cccc1-c1cn2c(n1)OCCC2.Fc1c(Br)cccc1-c1cn2c(n1)OCCC2.NC1=NCCCO1.NCCCCl.O=C(CBr)c1cccc(Br)c1F
• InChI: InChI=1S/C35H30FN5O3.C23H22BN3O4.2C12H10BrFN2O.C8H5Br2FO.C4H8N2O.C3H8ClN.CH4.2ClH/c1-43-34(42)28-19-37-33(41(20-23-10-4-2-5-11-23)21-24-12-6-3-7-13-24)32-27(28)18-29(38-32)25-14-8-15-26(31(25)36)30-22-40-16-9-17-44-35(40)39-30;1-31-23(28)19-13-25-22(21-18(19)12-20(26-21)24(29)30)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;2*13-9-4-1-3-8(11(9)14)10-7-16-5-2-6-17-12(16)15-10;9-4-7(12)5-2-1-3-6(10)8(5)11;5-4-6-2-1-3-7-4;4-2-1-3-5;;;/h2-8,10-15,18-19,22,38H,9,16-17,20-21H2,1H3;2-13,26,29-30H,14-15H2,1H3;2*1,3-4,7H,2,5-6H2;1-3H,4H2;1-3H2,(H2,5,6);1-3,5H2;1H4;2*1H
• InChIKey: BSKPSJBLKPICPT-UHFFFAOYSA-N
• XLogP: 20.65
• TPSA: 328.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2175.74
LogP ≤ 5	20.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;bis(2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine);3-chloropropan-1-amine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5,6-dihydro-4H-1,3-oxazin-2-amine;methane;methyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;dihydrochloride?

The IUPAC name of 2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;bis(2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine);3-chloropropan-1-amine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5,6-dihydro-4H-1,3-oxazin-2-amine;methane;methyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;dihydrochloride (CID 164978443) is 2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;bis(2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine);3-chloropropan-1-amine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5,6-dihydro-4H-1,3-oxazin-2-amine;methane;methyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;dihydrochloride.

What is the SMILES notation for 2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;bis(2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine);3-chloropropan-1-amine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5,6-dihydro-4H-1,3-oxazin-2-amine;methane;methyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;dihydrochloride?

The canonical SMILES for 2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;bis(2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine);3-chloropropan-1-amine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5,6-dihydro-4H-1,3-oxazin-2-amine;methane;methyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;dihydrochloride is C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cn5c(n4)OCCC5)c3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.Cl.Cl.Fc1c(Br)cccc1-c1cn2c(n1)OCCC2.Fc1c(Br)cccc1-c1cn2c(n1)OCCC2.NC1=NCCCO1.NCCCCl.O=C(CBr)c1cccc(Br)c1F.

What is the InChIKey of 2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;bis(2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine);3-chloropropan-1-amine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5,6-dihydro-4H-1,3-oxazin-2-amine;methane;methyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;dihydrochloride?

The InChIKey is BSKPSJBLKPICPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN5O3.C23H22BN3O4.2C12H10BrFN2O.C8H5Br2FO.C4H8N2O.C3H8ClN.CH4.2ClH/c1-43-34(42)28-19-37-33(41(20-23-10-4-2-5-11-23)21-24-12-6-3-7-13-24)32-27(28)18-29(38-32)25-14-8-15-26(31(25)36)30-22-40-16-9-17-44-35(40)39-30;1-31-23(28)19-13-25-22(21-18(19)12-20(26-21)24(29)30)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;2*13-9-4-1-3-8(11(9)14)10-7-16-5-2-6-17-12(16)15-10;9-4-7(12)5-2-1-3-6(10)8(5)11;5-4-6-2-1-3-7-4;4-2-1-3-5;;;/h2-8,10-15,18-19,22,38H,9,16-17,20-21H2,1H3;2-13,26,29-30H,14-15H2,1H3;2*1,3-4,7H,2,5-6H2;1-3H,4H2;1-3H2,(H2,5,6);1-3,5H2;1H4;2*1H.

What are the key properties of 2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;bis(2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine);3-chloropropan-1-amine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5,6-dihydro-4H-1,3-oxazin-2-amine;methane;methyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;dihydrochloride?

2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;bis(2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine);3-chloropropan-1-amine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5,6-dihydro-4H-1,3-oxazin-2-amine;methane;methyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;dihydrochloride has a molecular weight of 2175.74 g/mol, XLogP of 20.65, 21 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-(3-bromo-2-fluorophenyl)ethanone;bis(2-(3-bromo-2-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine);3-chloropropan-1-amine;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;5,6-dihydro-4H-1,3-oxazin-2-amine;methane;methyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;dihydrochloride is sourced from PubChem (CID 164978443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).