2-(3-bromo-2-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazine;7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C111H105BBrF3N16O10 — CID 159969681

About 2-(3-bromo-2-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazine;7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

2-(3-bromo-2-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazine;7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 159969681) has the molecular formula C111H105BBrF3N16O10 and a molecular weight of 1970.87 g/mol. Its IUPAC name is 2-(3-bromo-2-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazine;7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: 2-(3-bromo-2-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazine;7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
• PubChem CID: 159969681
• Molecular Formula: C111H105BBrF3N16O10
• Molecular Weight: 1970.87 g/mol
• Exact Mass: 1968.74
• IUPAC Name: 2-(3-bromo-2-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazine;7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
• SMILES: CC1(C)OCCn2cc(-c3cccc(Br)c3F)nc21.CNC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cn5c(n4)C(C)(C)OCC5)c3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cn5c(n4)C(C)(C)OCC5)c3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12
• InChI: InChI=1S/C37H35FN6O2.C37H34FN5O3.C23H22BN3O4.C14H14BrFN2O/c1-37(2)36-42-31(23-43(36)17-18-46-37)27-16-10-15-26(32(27)38)30-19-28-29(35(45)39-3)20-40-34(33(28)41-30)44(21-24-11-6-4-7-12-24)22-25-13-8-5-9-14-25;1-37(2)36-41-31(23-42(36)17-18-46-37)27-16-10-15-26(32(27)38)30-19-28-29(35(44)45-3)20-39-34(33(28)40-30)43(21-24-11-6-4-7-12-24)22-25-13-8-5-9-14-25;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;1-14(2)13-17-11(8-18(13)6-7-19-14)9-4-3-5-10(15)12(9)16/h4-16,19-20,23,41H,17-18,21-22H2,1-3H3,(H,39,45);4-16,19-20,23,40H,17-18,21-22H2,1-3H3;2-13,26,29-30H,14-15H2,1H3;3-5,8H,6-7H2,1-2H3
• InChIKey: OEJQAICJTHCDTK-UHFFFAOYSA-N
• XLogP: 20.51
• TPSA: 299.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1970.87
LogP ≤ 5	20.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazine;7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The IUPAC name of 2-(3-bromo-2-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazine;7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 159969681) is 2-(3-bromo-2-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazine;7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

What is the SMILES notation for 2-(3-bromo-2-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazine;7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The canonical SMILES for 2-(3-bromo-2-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazine;7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is CC1(C)OCCn2cc(-c3cccc(Br)c3F)nc21.CNC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cn5c(n4)C(C)(C)OCC5)c3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cn5c(n4)C(C)(C)OCC5)c3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.

What is the InChIKey of 2-(3-bromo-2-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazine;7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The InChIKey is OEJQAICJTHCDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN6O2.C37H34FN5O3.C23H22BN3O4.C14H14BrFN2O/c1-37(2)36-42-31(23-43(36)17-18-46-37)27-16-10-15-26(32(27)38)30-19-28-29(35(45)39-3)20-40-34(33(28)41-30)44(21-24-11-6-4-7-12-24)22-25-13-8-5-9-14-25;1-37(2)36-41-31(23-42(36)17-18-46-37)27-16-10-15-26(32(27)38)30-19-28-29(35(44)45-3)20-39-34(33(28)40-30)43(21-24-11-6-4-7-12-24)22-25-13-8-5-9-14-25;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;1-14(2)13-17-11(8-18(13)6-7-19-14)9-4-3-5-10(15)12(9)16/h4-16,19-20,23,41H,17-18,21-22H2,1-3H3,(H,39,45);4-16,19-20,23,40H,17-18,21-22H2,1-3H3;2-13,26,29-30H,14-15H2,1H3;3-5,8H,6-7H2,1-2H3.

What are the key properties of 2-(3-bromo-2-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazine;7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

2-(3-bromo-2-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazine;7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 1970.87 g/mol, XLogP of 20.51, 24 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromo-2-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazine;7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[3-(8,8-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 159969681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).