(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C60H78B3BrF2N2O10 — CID 157461233

About (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157461233) has the molecular formula C60H78B3BrF2N2O10 and a molecular weight of 1137.62 g/mol. Its IUPAC name is (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;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: (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 157461233
• Molecular Formula: C60H78B3BrF2N2O10
• Molecular Weight: 1137.62 g/mol
• Exact Mass: 1136.51
• IUPAC Name: (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: C=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(=O)O1.C=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)O1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
• InChI: InChI=1S/C27H33BFNO4.C21H21BrFNO2.C12H24B2O4/c1-7-16-27(21-10-14-23(29)15-11-21)17-18-30(24(31)32-27)19(2)20-8-12-22(13-9-20)28-33-25(3,4)26(5,6)34-28;1-3-12-21(17-6-10-19(23)11-7-17)13-14-24(20(25)26-21)15(2)16-4-8-18(22)9-5-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-15,19H,1,16-18H2,2-6H3;3-11,15H,1,12-14H2,2H3;1-8H3/t19-,27+;15-,21+;/m00./s1
• InChIKey: BTYFYQAVNRZIQP-ASIOZWLOSA-N
• XLogP: 13.71
• TPSA: 114.46 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1137.62
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;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 (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157461233) is (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;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 (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;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 (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(=O)O1.C=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)O1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.

What is the InChIKey of (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is BTYFYQAVNRZIQP-ASIOZWLOSA-N. The full InChI is InChI=1S/C27H33BFNO4.C21H21BrFNO2.C12H24B2O4/c1-7-16-27(21-10-14-23(29)15-11-21)17-18-30(24(31)32-27)19(2)20-8-12-22(13-9-20)28-33-25(3,4)26(5,6)34-28;1-3-12-21(17-6-10-19(23)11-7-17)13-14-24(20(25)26-21)15(2)16-4-8-18(22)9-5-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-15,19H,1,16-18H2,2-6H3;3-11,15H,1,12-14H2,2H3;1-8H3/t19-,27+;15-,21+;/m00./s1.

What are the key properties of (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;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 1137.62 g/mol, XLogP of 13.71, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(6R)-6-(4-fluorophenyl)-6-prop-2-enyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;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 157461233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).