sodium;bis(5-bromo-1-methylpyridin-2-one);5-bromo-1H-pyridin-2-one;hydride;(6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one;(6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;iodomethane

C72H86BBr3IN6NaO12 — CID 159001374

IUPACsodium;bis(5-bromo-1-methylpyridin-2-one);5-bromo-1H-pyridin-2-one;hydride;(6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one;(6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;iodomethane
SMILESCI.C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O.C[C@@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O.Cn1cc(Br)ccc1=O.Cn1cc(Br)ccc1=O.O=c1ccc(Br)c[nH]1.[H-].[Na+]
InChIInChI=1S/C27H36BNO5.C27H30N2O4.2C6H6BrNO.C5H4BrNO.CH3I.Na.H/c1-20(21-12-14-23(15-13-21)28-33-25(2,3)26(4,5)34-28)29-18-17-27(16-9-19-30,32-24(29)31)22-10-7-6-8-11-22;1-20(21-9-11-22(12-10-21)23-13-14-25(31)28(2)19-23)29-17-16-27(15-6-18-30,33-26(29)32)24-7-4-3-5-8-24;2*1-8-4-5(7)2-3-6(8)9;6-4-1-2-5(8)7-3-4;1-2;;/h6-8,10-15,20,30H,9,16-19H2,1-5H3;3-5,7-14,19-20,30H,6,15-18H2,1-2H3;2*2-4H,1H3;1-3H,(H,7,8);1H3;;/q;;;;;;+1;-1/t2*20-,27+;;;;;;/m00....../s1
InChIKeyMMOQUTSZUWRWMS-AARSANPNSA-N
MW1627.93 g/mol
LogP10.78
Rot. Bonds14

About sodium;bis(5-bromo-1-methylpyridin-2-one);5-bromo-1H-pyridin-2-one;hydride;(6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one;(6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;iodomethane

sodium;bis(5-bromo-1-methylpyridin-2-one);5-bromo-1H-pyridin-2-one;hydride;(6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one;(6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;iodomethane (PubChem CID 159001374) has the molecular formula C72H86BBr3IN6NaO12 and a molecular weight of 1627.93 g/mol. Its IUPAC name is sodium;bis(5-bromo-1-methylpyridin-2-one);5-bromo-1H-pyridin-2-one;hydride;(6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one;(6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;iodomethane.

Molecular Properties

Compound Namesodium;bis(5-bromo-1-methylpyridin-2-one);5-bromo-1H-pyridin-2-one;hydride;(6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one;(6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;iodomethane
PubChem CID159001374
Molecular FormulaC72H86BBr3IN6NaO12
Molecular Weight1627.93 g/mol
Exact Mass1624.29
IUPAC Namesodium;bis(5-bromo-1-methylpyridin-2-one);5-bromo-1H-pyridin-2-one;hydride;(6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one;(6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;iodomethane
SMILESCI.C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O.C[C@@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O.Cn1cc(Br)ccc1=O.Cn1cc(Br)ccc1=O.O=c1ccc(Br)c[nH]1.[H-].[Na+]
InChIInChI=1S/C27H36BNO5.C27H30N2O4.2C6H6BrNO.C5H4BrNO.CH3I.Na.H/c1-20(21-12-14-23(15-13-21)28-33-25(2,3)26(4,5)34-28)29-18-17-27(16-9-19-30,32-24(29)31)22-10-7-6-8-11-22;1-20(21-9-11-22(12-10-21)23-13-14-25(31)28(2)19-23)29-17-16-27(15-6-18-30,33-26(29)32)24-7-4-3-5-8-24;2*1-8-4-5(7)2-3-6(8)9;6-4-1-2-5(8)7-3-4;1-2;;/h6-8,10-15,20,30H,9,16-19H2,1-5H3;3-5,7-14,19-20,30H,6,15-18H2,1-2H3;2*2-4H,1H3;1-3H,(H,7,8);1H3;;/q;;;;;;+1;-1/t2*20-,27+;;;;;;/m00....../s1
InChIKeyMMOQUTSZUWRWMS-AARSANPNSA-N
XLogP10.78
TPSA216.86 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001627.93
LogP ≤ 510.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze sodium;bis(5-bromo-1-methylpyridin-2-one);5-bromo-1H-pyridin-2-one;hydride;(6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one;(6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;iodomethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;bis(5-bromo-1-methylpyridin-2-one);5-bromo-1H-pyridin-2-one;hydride;(6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one;(6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;iodomethane?
The IUPAC name of sodium;bis(5-bromo-1-methylpyridin-2-one);5-bromo-1H-pyridin-2-one;hydride;(6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one;(6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;iodomethane (CID 159001374) is sodium;bis(5-bromo-1-methylpyridin-2-one);5-bromo-1H-pyridin-2-one;hydride;(6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one;(6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;iodomethane.
What is the SMILES notation for sodium;bis(5-bromo-1-methylpyridin-2-one);5-bromo-1H-pyridin-2-one;hydride;(6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one;(6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;iodomethane?
The canonical SMILES for sodium;bis(5-bromo-1-methylpyridin-2-one);5-bromo-1H-pyridin-2-one;hydride;(6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one;(6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;iodomethane is CI.C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O.C[C@@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O.Cn1cc(Br)ccc1=O.Cn1cc(Br)ccc1=O.O=c1ccc(Br)c[nH]1.[H-].[Na+].
What is the InChIKey of sodium;bis(5-bromo-1-methylpyridin-2-one);5-bromo-1H-pyridin-2-one;hydride;(6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one;(6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;iodomethane?
The InChIKey is MMOQUTSZUWRWMS-AARSANPNSA-N. The full InChI is InChI=1S/C27H36BNO5.C27H30N2O4.2C6H6BrNO.C5H4BrNO.CH3I.Na.H/c1-20(21-12-14-23(15-13-21)28-33-25(2,3)26(4,5)34-28)29-18-17-27(16-9-19-30,32-24(29)31)22-10-7-6-8-11-22;1-20(21-9-11-22(12-10-21)23-13-14-25(31)28(2)19-23)29-17-16-27(15-6-18-30,33-26(29)32)24-7-4-3-5-8-24;2*1-8-4-5(7)2-3-6(8)9;6-4-1-2-5(8)7-3-4;1-2;;/h6-8,10-15,20,30H,9,16-19H2,1-5H3;3-5,7-14,19-20,30H,6,15-18H2,1-2H3;2*2-4H,1H3;1-3H,(H,7,8);1H3;;/q;;;;;;+1;-1/t2*20-,27+;;;;;;/m00....../s1.
What are the key properties of sodium;bis(5-bromo-1-methylpyridin-2-one);5-bromo-1H-pyridin-2-one;hydride;(6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one;(6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;iodomethane?
sodium;bis(5-bromo-1-methylpyridin-2-one);5-bromo-1H-pyridin-2-one;hydride;(6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one;(6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;iodomethane has a molecular weight of 1627.93 g/mol, XLogP of 10.78, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(5-bromo-1-methylpyridin-2-one);5-bromo-1H-pyridin-2-one;hydride;(6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one;(6R)-6-(3-hydroxypropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one;iodomethane is sourced from PubChem (CID 159001374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).