(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(5-propanoyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;methyl 6-bromopyridine-3-carboxylate;methyl 6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C128H160B3Br2N7O23 — CID 159460264

About (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(5-propanoyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;methyl 6-bromopyridine-3-carboxylate;methyl 6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(5-propanoyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;methyl 6-bromopyridine-3-carboxylate;methyl 6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159460264) has the molecular formula C128H160B3Br2N7O23 and a molecular weight of 2356.96 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(5-propanoyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;methyl 6-bromopyridine-3-carboxylate;methyl 6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(5-propanoyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;methyl 6-bromopyridine-3-carboxylate;methyl 6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159460264
• Molecular Formula: C128H160B3Br2N7O23
• Molecular Weight: 2356.96 g/mol
• Exact Mass: 2354.02
• IUPAC Name: (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(5-propanoyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;methyl 6-bromopyridine-3-carboxylate;methyl 6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCC(=O)c1ccc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)nc1.COC(=O)c1ccc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)nc1.COC(=O)c1ccc(Br)nc1.C[C@@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O.C[C@@H](c1ccc(Br)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
• InChI: InChI=1S/C30H34N2O4.C29H32N2O5.C28H38BNO5.C22H26BrNO3.C12H24B2O4.C7H6BrNO2/c1-5-27(33)24-15-16-26(31-19-24)23-13-11-22(12-14-23)21(2)32-18-17-30(36-28(32)34,20-29(3,4)35)25-9-7-6-8-10-25;1-20(21-10-12-22(13-11-21)25-15-14-23(18-30-25)26(32)35-4)31-17-16-29(36-27(31)33,19-28(2,3)34)24-8-6-5-7-9-24;1-20(21-13-15-23(16-14-21)29-34-26(4,5)27(6,7)35-29)30-18-17-28(33-24(30)31,19-25(2,3)32)22-11-9-8-10-12-22;1-16(17-9-11-19(23)12-10-17)24-14-13-22(27-20(24)25,15-21(2,3)26)18-7-5-4-6-8-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11-7(10)5-2-3-6(8)9-4-5/h6-16,19,21,35H,5,17-18,20H2,1-4H3;5-15,18,20,34H,16-17,19H2,1-4H3;8-16,20,32H,17-19H2,1-7H3;4-12,16,26H,13-15H2,1-3H3;1-8H3;2-4H,1H3/t21-,30-;20-,29-;20-,28-;16-,22-;;/m0000../s1
• InChIKey: LUMUNUVJLJVMJE-MQISMIPSSA-N
• XLogP: 26.03
• TPSA: 362.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 28
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2356.96
LogP ≤ 5	26.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(5-propanoyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;methyl 6-bromopyridine-3-carboxylate;methyl 6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(5-propanoyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;methyl 6-bromopyridine-3-carboxylate;methyl 6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159460264) is (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(5-propanoyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;methyl 6-bromopyridine-3-carboxylate;methyl 6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(5-propanoyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;methyl 6-bromopyridine-3-carboxylate;methyl 6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(5-propanoyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;methyl 6-bromopyridine-3-carboxylate;methyl 6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCC(=O)c1ccc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)nc1.COC(=O)c1ccc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)nc1.COC(=O)c1ccc(Br)nc1.C[C@@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O.C[C@@H](c1ccc(Br)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O.

What is the InChIKey of (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(5-propanoyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;methyl 6-bromopyridine-3-carboxylate;methyl 6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is LUMUNUVJLJVMJE-MQISMIPSSA-N. The full InChI is InChI=1S/C30H34N2O4.C29H32N2O5.C28H38BNO5.C22H26BrNO3.C12H24B2O4.C7H6BrNO2/c1-5-27(33)24-15-16-26(31-19-24)23-13-11-22(12-14-23)21(2)32-18-17-30(36-28(32)34,20-29(3,4)35)25-9-7-6-8-10-25;1-20(21-10-12-22(13-11-21)25-15-14-23(18-30-25)26(32)35-4)31-17-16-29(36-27(31)33,19-28(2,3)34)24-8-6-5-7-9-24;1-20(21-13-15-23(16-14-21)29-34-26(4,5)27(6,7)35-29)30-18-17-28(33-24(30)31,19-25(2,3)32)22-11-9-8-10-12-22;1-16(17-9-11-19(23)12-10-17)24-14-13-22(27-20(24)25,15-21(2,3)26)18-7-5-4-6-8-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11-7(10)5-2-3-6(8)9-4-5/h6-16,19,21,35H,5,17-18,20H2,1-4H3;5-15,18,20,34H,16-17,19H2,1-4H3;8-16,20,32H,17-19H2,1-7H3;4-12,16,26H,13-15H2,1-3H3;1-8H3;2-4H,1H3/t21-,30-;20-,29-;20-,28-;16-,22-;;/m0000../s1.

What are the key properties of (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(5-propanoyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;methyl 6-bromopyridine-3-carboxylate;methyl 6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(5-propanoyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;methyl 6-bromopyridine-3-carboxylate;methyl 6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2356.96 g/mol, XLogP of 26.03, 28 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(5-propanoyl-2-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one;(6S)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;methyl 6-bromopyridine-3-carboxylate;methyl 6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159460264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).