(2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2S)-4-[[6-(3-chlorophenyl)-3-pyridinyl]methyl]-2-phenylmorpholine;(2,3-dichlorophenyl)boronic acid;methane

C45H47BBrCl3N4O4 — CID 158834518

IUPAC(2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2S)-4-[[6-(3-chlorophenyl)-3-pyridinyl]methyl]-2-phenylmorpholine;(2,3-dichlorophenyl)boronic acid;methane
SMILESBrc1ccc(CN2CCO[C@@H](c3ccccc3)C2)cn1.C.Clc1cccc(-c2ccc(CN3CCO[C@@H](c4ccccc4)C3)cn2)c1.OB(O)c1cccc(Cl)c1Cl
InChIInChI=1S/C22H21ClN2O.C16H17BrN2O.C6H5BCl2O2.CH4/c23-20-8-4-7-19(13-20)21-10-9-17(14-24-21)15-25-11-12-26-22(16-25)18-5-2-1-3-6-18;17-16-7-6-13(10-18-16)11-19-8-9-20-15(12-19)14-4-2-1-3-5-14;8-5-3-1-2-4(6(5)9)7(10)11;/h1-10,13-14,22H,11-12,15-16H2;1-7,10,15H,8-9,11-12H2;1-3,10-11H;1H4/t22-;15-;;/m11../s1
InChIKeyIXLQSRSZVSTLAM-DQVIFZAISA-N
MW904.97 g/mol
LogP9.70
Rot. Bonds8

About (2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2S)-4-[[6-(3-chlorophenyl)-3-pyridinyl]methyl]-2-phenylmorpholine;(2,3-dichlorophenyl)boronic acid;methane

(2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2S)-4-[[6-(3-chlorophenyl)-3-pyridinyl]methyl]-2-phenylmorpholine;(2,3-dichlorophenyl)boronic acid;methane (PubChem CID 158834518) has the molecular formula C45H47BBrCl3N4O4 and a molecular weight of 904.97 g/mol. Its IUPAC name is (2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2S)-4-[[6-(3-chlorophenyl)-3-pyridinyl]methyl]-2-phenylmorpholine;(2,3-dichlorophenyl)boronic acid;methane.

Molecular Properties

Compound Name(2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2S)-4-[[6-(3-chlorophenyl)-3-pyridinyl]methyl]-2-phenylmorpholine;(2,3-dichlorophenyl)boronic acid;methane
PubChem CID158834518
Molecular FormulaC45H47BBrCl3N4O4
Molecular Weight904.97 g/mol
Exact Mass902.19
IUPAC Name(2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2S)-4-[[6-(3-chlorophenyl)-3-pyridinyl]methyl]-2-phenylmorpholine;(2,3-dichlorophenyl)boronic acid;methane
SMILESBrc1ccc(CN2CCO[C@@H](c3ccccc3)C2)cn1.C.Clc1cccc(-c2ccc(CN3CCO[C@@H](c4ccccc4)C3)cn2)c1.OB(O)c1cccc(Cl)c1Cl
InChIInChI=1S/C22H21ClN2O.C16H17BrN2O.C6H5BCl2O2.CH4/c23-20-8-4-7-19(13-20)21-10-9-17(14-24-21)15-25-11-12-26-22(16-25)18-5-2-1-3-6-18;17-16-7-6-13(10-18-16)11-19-8-9-20-15(12-19)14-4-2-1-3-5-14;8-5-3-1-2-4(6(5)9)7(10)11;/h1-10,13-14,22H,11-12,15-16H2;1-7,10,15H,8-9,11-12H2;1-3,10-11H;1H4/t22-;15-;;/m11../s1
InChIKeyIXLQSRSZVSTLAM-DQVIFZAISA-N
XLogP9.70
TPSA91.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.97
LogP ≤ 59.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2S)-4-[[6-(3-chlorophenyl)-3-pyridinyl]methyl]-2-phenylmorpholine;(2,3-dichlorophenyl)boronic acid;methane with MolForge

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Related Compounds

4-[(6-Bromo-3-pyridinyl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid
CID 157301791
4-[(6-Bromopyridin-3-yl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]pyridin-3-yl]methyl]morpholine
CID 159566147
3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine
CID 69167094
2-benzhydryloxy-N,N-dimethylethanamine;1-(2-benzhydryloxyethyl)-4-methylpiperidine;bis(4-benzhydryloxy-1-methylpiperidine);2-[(4-bromophenyl)-phenylmethoxy]-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine
CID 157659693
(2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2-chlorophenyl)boronic acid;methane;(2S)-2-phenyl-4-[(6-phenyl-3-pyridinyl)methyl]morpholine
CID 158815270
4-[(4-Bromophenyl)methyl]-2-pyridin-3-ylmorpholine;(2-chlorophenyl)boronic acid;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine;methane
CID 161425270

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2S)-4-[[6-(3-chlorophenyl)-3-pyridinyl]methyl]-2-phenylmorpholine;(2,3-dichlorophenyl)boronic acid;methane?
The IUPAC name of (2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2S)-4-[[6-(3-chlorophenyl)-3-pyridinyl]methyl]-2-phenylmorpholine;(2,3-dichlorophenyl)boronic acid;methane (CID 158834518) is (2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2S)-4-[[6-(3-chlorophenyl)-3-pyridinyl]methyl]-2-phenylmorpholine;(2,3-dichlorophenyl)boronic acid;methane.
What is the SMILES notation for (2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2S)-4-[[6-(3-chlorophenyl)-3-pyridinyl]methyl]-2-phenylmorpholine;(2,3-dichlorophenyl)boronic acid;methane?
The canonical SMILES for (2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2S)-4-[[6-(3-chlorophenyl)-3-pyridinyl]methyl]-2-phenylmorpholine;(2,3-dichlorophenyl)boronic acid;methane is Brc1ccc(CN2CCO[C@@H](c3ccccc3)C2)cn1.C.Clc1cccc(-c2ccc(CN3CCO[C@@H](c4ccccc4)C3)cn2)c1.OB(O)c1cccc(Cl)c1Cl.
What is the InChIKey of (2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2S)-4-[[6-(3-chlorophenyl)-3-pyridinyl]methyl]-2-phenylmorpholine;(2,3-dichlorophenyl)boronic acid;methane?
The InChIKey is IXLQSRSZVSTLAM-DQVIFZAISA-N. The full InChI is InChI=1S/C22H21ClN2O.C16H17BrN2O.C6H5BCl2O2.CH4/c23-20-8-4-7-19(13-20)21-10-9-17(14-24-21)15-25-11-12-26-22(16-25)18-5-2-1-3-6-18;17-16-7-6-13(10-18-16)11-19-8-9-20-15(12-19)14-4-2-1-3-5-14;8-5-3-1-2-4(6(5)9)7(10)11;/h1-10,13-14,22H,11-12,15-16H2;1-7,10,15H,8-9,11-12H2;1-3,10-11H;1H4/t22-;15-;;/m11../s1.
What are the key properties of (2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2S)-4-[[6-(3-chlorophenyl)-3-pyridinyl]methyl]-2-phenylmorpholine;(2,3-dichlorophenyl)boronic acid;methane?
(2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2S)-4-[[6-(3-chlorophenyl)-3-pyridinyl]methyl]-2-phenylmorpholine;(2,3-dichlorophenyl)boronic acid;methane has a molecular weight of 904.97 g/mol, XLogP of 9.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2S)-4-[[6-(3-chlorophenyl)-3-pyridinyl]methyl]-2-phenylmorpholine;(2,3-dichlorophenyl)boronic acid;methane is sourced from PubChem (CID 158834518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).