4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropylamino)pyridine-2-carboxylic acid;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-10-oxa-1,6-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxylate;methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;propan-2-yl 4,6-dibromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate

C122H133Br7F6N12O23Si — CID 161482973

About 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropylamino)pyridine-2-carboxylic acid;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-10-oxa-1,6-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxylate;methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;propan-2-yl 4,6-dibromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate

4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropylamino)pyridine-2-carboxylic acid;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-10-oxa-1,6-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxylate;methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;propan-2-yl 4,6-dibromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate (PubChem CID 161482973) has the molecular formula C122H133Br7F6N12O23Si and a molecular weight of 2836.87 g/mol. Its IUPAC name is 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropylamino)pyridine-2-carboxylic acid;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-10-oxa-1,6-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxylate;methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;propan-2-yl 4,6-dibromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropylamino)pyridine-2-carboxylic acid;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-10-oxa-1,6-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxylate;methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;propan-2-yl 4,6-dibromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
• PubChem CID: 161482973
• Molecular Formula: C122H133Br7F6N12O23Si
• Molecular Weight: 2836.87 g/mol
• Exact Mass: 2828.36
• IUPAC Name: 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropylamino)pyridine-2-carboxylic acid;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-10-oxa-1,6-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxylate;methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;propan-2-yl 4,6-dibromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
• SMILES: CC(C)OC(=O)c1nc(Br)c(Cc2ccc(F)cc2)c(Br)c1N(CCCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C.CC(C)OC(=O)c1nc(Br)c(Cc2ccc(F)cc2)c(Br)c1NC(=O)OC(C)(C)C.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCCO3.COC(=O)c1nc(Br)c(Cc2ccc(F)cc2)c2c1NCCCO2.COC(=O)c1ncc(Cc2ccc(F)cc2)c2c1NCCCO2.O=C(O)c1nc(Br)c(Cc2ccc(F)cc2)c(Br)c1NCCCO
• InChI: InChI=1S/C30H43Br2FN2O5Si.C21H23Br2FN2O4.C21H19FN2O5.C17H16BrFN2O3.C17H17FN2O3.C16H15Br2FN2O3/c1-19(2)39-27(36)24-25(23(31)22(26(32)34-24)18-20-12-14-21(33)15-13-20)35(28(37)40-29(3,4)5)16-11-17-38-41(9,10)30(6,7)8;1-11(2)29-19(27)17-16(26-20(28)30-21(3,4)5)15(22)14(18(23)25-17)10-12-6-8-13(24)9-7-12;1-2-28-21(27)15-18(25)16-17-19(29-9-3-8-24(17)20(15)26)13(11-23-16)10-12-4-6-14(22)7-5-12;1-23-17(22)14-13-15(24-8-2-7-20-13)12(16(18)21-14)9-10-3-5-11(19)6-4-10;1-22-17(21)15-14-16(23-8-2-7-19-14)12(10-20-15)9-11-3-5-13(18)6-4-11;17-12-11(8-9-2-4-10(19)5-3-9)15(18)21-14(16(23)24)13(12)20-6-1-7-22/h12-15,19H,11,16-18H2,1-10H3;6-9,11H,10H2,1-5H3,(H,26,28);4-7,11,25H,2-3,8-10H2,1H3;3-6,20H,2,7-9H2,1H3;3-6,10,19H,2,7-9H2,1H3;2-5,20,22H,1,6-8H2,(H,23,24)
• InChIKey: WEPLJIGIUSYZLF-UHFFFAOYSA-N
• XLogP: 28.27
• TPSA: 449.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 32
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2836.87
LogP ≤ 5	28.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropylamino)pyridine-2-carboxylic acid;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-10-oxa-1,6-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxylate;methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;propan-2-yl 4,6-dibromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate?

The IUPAC name of 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropylamino)pyridine-2-carboxylic acid;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-10-oxa-1,6-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxylate;methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;propan-2-yl 4,6-dibromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate (CID 161482973) is 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropylamino)pyridine-2-carboxylic acid;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-10-oxa-1,6-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxylate;methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;propan-2-yl 4,6-dibromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate.

What is the SMILES notation for 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropylamino)pyridine-2-carboxylic acid;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-10-oxa-1,6-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxylate;methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;propan-2-yl 4,6-dibromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate?

The canonical SMILES for 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropylamino)pyridine-2-carboxylic acid;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-10-oxa-1,6-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxylate;methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;propan-2-yl 4,6-dibromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate is CC(C)OC(=O)c1nc(Br)c(Cc2ccc(F)cc2)c(Br)c1N(CCCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C.CC(C)OC(=O)c1nc(Br)c(Cc2ccc(F)cc2)c(Br)c1NC(=O)OC(C)(C)C.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCCO3.COC(=O)c1nc(Br)c(Cc2ccc(F)cc2)c2c1NCCCO2.COC(=O)c1ncc(Cc2ccc(F)cc2)c2c1NCCCO2.O=C(O)c1nc(Br)c(Cc2ccc(F)cc2)c(Br)c1NCCCO.

What is the InChIKey of 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropylamino)pyridine-2-carboxylic acid;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-10-oxa-1,6-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxylate;methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;propan-2-yl 4,6-dibromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate?

The InChIKey is WEPLJIGIUSYZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43Br2FN2O5Si.C21H23Br2FN2O4.C21H19FN2O5.C17H16BrFN2O3.C17H17FN2O3.C16H15Br2FN2O3/c1-19(2)39-27(36)24-25(23(31)22(26(32)34-24)18-20-12-14-21(33)15-13-20)35(28(37)40-29(3,4)5)16-11-17-38-41(9,10)30(6,7)8;1-11(2)29-19(27)17-16(26-20(28)30-21(3,4)5)15(22)14(18(23)25-17)10-12-6-8-13(24)9-7-12;1-2-28-21(27)15-18(25)16-17-19(29-9-3-8-24(17)20(15)26)13(11-23-16)10-12-4-6-14(22)7-5-12;1-23-17(22)14-13-15(24-8-2-7-20-13)12(16(18)21-14)9-10-3-5-11(19)6-4-10;1-22-17(21)15-14-16(23-8-2-7-19-14)12(10-20-15)9-11-3-5-13(18)6-4-11;17-12-11(8-9-2-4-10(19)5-3-9)15(18)21-14(16(23)24)13(12)20-6-1-7-22/h12-15,19H,11,16-18H2,1-10H3;6-9,11H,10H2,1-5H3,(H,26,28);4-7,11,25H,2-3,8-10H2,1H3;3-6,20H,2,7-9H2,1H3;3-6,10,19H,2,7-9H2,1H3;2-5,20,22H,1,6-8H2,(H,23,24).

What are the key properties of 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropylamino)pyridine-2-carboxylic acid;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-10-oxa-1,6-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxylate;methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;propan-2-yl 4,6-dibromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate?

4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropylamino)pyridine-2-carboxylic acid;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-10-oxa-1,6-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxylate;methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;propan-2-yl 4,6-dibromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate has a molecular weight of 2836.87 g/mol, XLogP of 28.27, 32 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropylamino)pyridine-2-carboxylic acid;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-10-oxa-1,6-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxylate;methyl 8-bromo-9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate;propan-2-yl 4,6-dibromo-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4,6-dibromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate is sourced from PubChem (CID 161482973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).