N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine

C56H56BF2IN10O4 — CID 159079552

IUPACN,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1.CN(C)CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Fc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1I
InChIInChI=1S/C25H22FN5O.C16H26BNO3.C15H8FIN4/c1-31(2)10-11-32-18-7-5-16(6-8-18)23-20(26)14-29-25-24(23)19-12-21(28-15-22(19)30-25)17-4-3-9-27-13-17;1-15(2)16(3,4)21-17(20-15)13-7-9-14(10-8-13)19-12-11-18(5)6;16-10-6-20-15-13(14(10)17)9-4-11(19-7-12(9)21-15)8-2-1-3-18-5-8/h3-9,12-15H,10-11H2,1-2H3,(H,29,30);7-10H,11-12H2,1-6H3;1-7H,(H,20,21)
InChIKeyKARLDMUWFQJMBX-UHFFFAOYSA-N
MW1108.84 g/mol
LogP10.76
Rot. Bonds12

About N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine

N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine (PubChem CID 159079552) has the molecular formula C56H56BF2IN10O4 and a molecular weight of 1108.84 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine
PubChem CID159079552
Molecular FormulaC56H56BF2IN10O4
Molecular Weight1108.84 g/mol
Exact Mass1108.36
IUPAC NameN,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1.CN(C)CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Fc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1I
InChIInChI=1S/C25H22FN5O.C16H26BNO3.C15H8FIN4/c1-31(2)10-11-32-18-7-5-16(6-8-18)23-20(26)14-29-25-24(23)19-12-21(28-15-22(19)30-25)17-4-3-9-27-13-17;1-15(2)16(3,4)21-17(20-15)13-7-9-14(10-8-13)19-12-11-18(5)6;16-10-6-20-15-13(14(10)17)9-4-11(19-7-12(9)21-15)8-2-1-3-18-5-8/h3-9,12-15H,10-11H2,1-2H3,(H,29,30);7-10H,11-12H2,1-6H3;1-7H,(H,20,21)
InChIKeyKARLDMUWFQJMBX-UHFFFAOYSA-N
XLogP10.76
TPSA152.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.84
LogP ≤ 510.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine with MolForge

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Related Compounds

4-[5-[4-[4-[5-(3-fluoro-4-methoxy-phenyl)-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridyl]morpholine
CID 118413822
4-[4-[5-(4-ethoxy-3-fluoro-phenyl)-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-6-(6-methoxy-3-pyridyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 118413833
4-[5-[4-[4-[5-[4-(difluoromethoxy)phenyl]-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridyl]morpholine
CID 118413933
4-[5-[4-[4-[5-(3-(difluoromethoxy)phenyl]-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridyl]morpholine
CID 118413994
US11407757, Cpd 108
CID 149717149
US11407757, Cpd 104
CID 149865116
US11407757, Cpd 105
CID 149954062
US11407757, Cpd 11
CID 150121851
US11407757, Cpd 112
CID 150334837
US11407757, Cpd 92
CID 150575732
US11407757, Cpd 19
CID 150682135
US11407757, Cpd 9
CID 151272101

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine?
The IUPAC name of N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine (CID 159079552) is N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1.CN(C)CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Fc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1I.
What is the InChIKey of N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine?
The InChIKey is KARLDMUWFQJMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O.C16H26BNO3.C15H8FIN4/c1-31(2)10-11-32-18-7-5-16(6-8-18)23-20(26)14-29-25-24(23)19-12-21(28-15-22(19)30-25)17-4-3-9-27-13-17;1-15(2)16(3,4)21-17(20-15)13-7-9-14(10-8-13)19-12-11-18(5)6;16-10-6-20-15-13(14(10)17)9-4-11(19-7-12(9)21-15)8-2-1-3-18-5-8/h3-9,12-15H,10-11H2,1-2H3,(H,29,30);7-10H,11-12H2,1-6H3;1-7H,(H,20,21).
What are the key properties of N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine?
N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine has a molecular weight of 1108.84 g/mol, XLogP of 10.76, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;2-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 159079552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).