tert-butyl (2R,5S)-4-[(12R)-8-bromo-7-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;(12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(2,4-difluorophenyl)boronic acid

C95H118BBrCl3F6N17O12 — CID 164990253

About tert-butyl (2R,5S)-4-[(12R)-8-bromo-7-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;(12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(2,4-difluorophenyl)boronic acid

tert-butyl (2R,5S)-4-[(12R)-8-bromo-7-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;(12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(2,4-difluorophenyl)boronic acid (PubChem CID 164990253) has the molecular formula C95H118BBrCl3F6N17O12 and a molecular weight of 2001.16 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[(12R)-8-bromo-7-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;(12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(2,4-difluorophenyl)boronic acid.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-4-[(12R)-8-bromo-7-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;(12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(2,4-difluorophenyl)boronic acid
• PubChem CID: 164990253
• Molecular Formula: C95H118BBrCl3F6N17O12
• Molecular Weight: 2001.16 g/mol
• Exact Mass: 1997.74
• IUPAC Name: tert-butyl (2R,5S)-4-[(12R)-8-bromo-7-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;(12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(2,4-difluorophenyl)boronic acid
• SMILES: C[C@@H]1CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OC[C@H]3CN2CCN(C)CC2)[C@@H](C)CN1C(=O)OC(C)(C)C.C[C@@H]1CN(c2nc(=O)n3c4c(c(Br)c(Cl)cc24)OC[C@H]3CN2CCN(C)CC2)[C@@H](C)CN1C(=O)OC(C)(C)C.C[C@H]1CC[C@H](C)N(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OC[C@H]3CN2CCN(C)CC2)C1.OB(O)c1ccc(F)cc1F
• InChI: InChI=1S/C33H41ClF2N6O4.C29H34ClF2N5O2.C27H38BrClN6O4.C6H5BF2O2/c1-19-16-41(32(44)46-33(3,4)5)20(2)15-40(19)30-24-14-25(34)27(23-8-7-21(35)13-26(23)36)29-28(24)42(31(43)37-30)22(18-45-29)17-39-11-9-38(6)10-12-39;1-17-4-5-18(2)36(14-17)28-22-13-23(30)25(21-7-6-19(31)12-24(21)32)27-26(22)37(29(38)33-28)20(16-39-27)15-35-10-8-34(3)9-11-35;1-16-13-34(26(37)39-27(3,4)5)17(2)12-33(16)24-19-11-20(29)21(28)23-22(19)35(25(36)30-24)18(15-38-23)14-32-9-7-31(6)8-10-32;8-4-1-2-5(7(10)11)6(9)3-4/h7-8,13-14,19-20,22H,9-12,15-18H2,1-6H3;6-7,12-13,17-18,20H,4-5,8-11,14-16H2,1-3H3;11,16-18H,7-10,12-15H2,1-6H3;1-3,10-11H/t19-,20+,22+;17-,18-,20+;16-,17+,18+;/m000./s1
• InChIKey: GTELUVREIWCALD-MAPYPPAXSA-N
• XLogP: 13.28
• TPSA: 261.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 12
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2001.16
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[(12R)-8-bromo-7-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;(12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(2,4-difluorophenyl)boronic acid?

The IUPAC name of tert-butyl (2R,5S)-4-[(12R)-8-bromo-7-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;(12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(2,4-difluorophenyl)boronic acid (CID 164990253) is tert-butyl (2R,5S)-4-[(12R)-8-bromo-7-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;(12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(2,4-difluorophenyl)boronic acid.

What is the SMILES notation for tert-butyl (2R,5S)-4-[(12R)-8-bromo-7-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;(12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(2,4-difluorophenyl)boronic acid?

The canonical SMILES for tert-butyl (2R,5S)-4-[(12R)-8-bromo-7-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;(12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(2,4-difluorophenyl)boronic acid is C[C@@H]1CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OC[C@H]3CN2CCN(C)CC2)[C@@H](C)CN1C(=O)OC(C)(C)C.C[C@@H]1CN(c2nc(=O)n3c4c(c(Br)c(Cl)cc24)OC[C@H]3CN2CCN(C)CC2)[C@@H](C)CN1C(=O)OC(C)(C)C.C[C@H]1CC[C@H](C)N(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OC[C@H]3CN2CCN(C)CC2)C1.OB(O)c1ccc(F)cc1F.

What is the InChIKey of tert-butyl (2R,5S)-4-[(12R)-8-bromo-7-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;(12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(2,4-difluorophenyl)boronic acid?

The InChIKey is GTELUVREIWCALD-MAPYPPAXSA-N. The full InChI is InChI=1S/C33H41ClF2N6O4.C29H34ClF2N5O2.C27H38BrClN6O4.C6H5BF2O2/c1-19-16-41(32(44)46-33(3,4)5)20(2)15-40(19)30-24-14-25(34)27(23-8-7-21(35)13-26(23)36)29-28(24)42(31(43)37-30)22(18-45-29)17-39-11-9-38(6)10-12-39;1-17-4-5-18(2)36(14-17)28-22-13-23(30)25(21-7-6-19(31)12-24(21)32)27-26(22)37(29(38)33-28)20(16-39-27)15-35-10-8-34(3)9-11-35;1-16-13-34(26(37)39-27(3,4)5)17(2)12-33(16)24-19-11-20(29)21(28)23-22(19)35(25(36)30-24)18(15-38-23)14-32-9-7-31(6)8-10-32;8-4-1-2-5(7(10)11)6(9)3-4/h7-8,13-14,19-20,22H,9-12,15-18H2,1-6H3;6-7,12-13,17-18,20H,4-5,8-11,14-16H2,1-3H3;11,16-18H,7-10,12-15H2,1-6H3;1-3,10-11H/t19-,20+,22+;17-,18-,20+;16-,17+,18+;/m000./s1.

What are the key properties of tert-butyl (2R,5S)-4-[(12R)-8-bromo-7-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;(12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(2,4-difluorophenyl)boronic acid?

tert-butyl (2R,5S)-4-[(12R)-8-bromo-7-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;(12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(2,4-difluorophenyl)boronic acid has a molecular weight of 2001.16 g/mol, XLogP of 13.28, 12 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[(12R)-8-bromo-7-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate;(12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(2,4-difluorophenyl)boronic acid is sourced from PubChem (CID 164990253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).