4-(2,6-difluorophenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one

C26H22BF2N3O3 — CID 58000828

IUPAC4-(2,6-difluorophenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
SMILESCC1(C)OB(c2ccc3c(c2)c2c(=O)[nH]ccc2c2nc(-c4c(F)cccc4F)[nH]c32)OC1(C)C
InChIInChI=1S/C26H22BF2N3O3/c1-25(2)26(3,4)35-27(34-25)13-8-9-14-16(12-13)19-15(10-11-30-24(19)33)22-21(14)31-23(32-22)20-17(28)6-5-7-18(20)29/h5-12H,1-4H3,(H,30,33)(H,31,32)
InChIKeyZUXVQCNTWYCGOK-UHFFFAOYSA-N
MW473.29 g/mol
LogP4.80
Rot. Bonds2

About 4-(2,6-difluorophenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one

4-(2,6-difluorophenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one (PubChem CID 58000828) has the molecular formula C26H22BF2N3O3 and a molecular weight of 473.29 g/mol. Its IUPAC name is 4-(2,6-difluorophenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one.

Molecular Properties

Compound Name4-(2,6-difluorophenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
PubChem CID58000828
Molecular FormulaC26H22BF2N3O3
Molecular Weight473.29 g/mol
Exact Mass473.17
IUPAC Name4-(2,6-difluorophenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
SMILESCC1(C)OB(c2ccc3c(c2)c2c(=O)[nH]ccc2c2nc(-c4c(F)cccc4F)[nH]c32)OC1(C)C
InChIInChI=1S/C26H22BF2N3O3/c1-25(2)26(3,4)35-27(34-25)13-8-9-14-16(12-13)19-15(10-11-30-24(19)33)22-21(14)31-23(32-22)20-17(28)6-5-7-18(20)29/h5-12H,1-4H3,(H,30,33)(H,31,32)
InChIKeyZUXVQCNTWYCGOK-UHFFFAOYSA-N
XLogP4.80
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.29
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(2,6-difluorophenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one with MolForge

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Related Compounds

4-(2-chloro-6-fluorophenyl)-15-(dimethylsulfamoylamino)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaene
CID 24887119
15-fluoro-4-propan-2-yl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
CID 70273023
5-[2,6-dichloro-4-(1H-pyrrol-2-yl)anilino]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[h][2,6]naphthyridin-1-one
CID 59436033
15-fluoro-4-(pyridin-3-ylmethylsulfanyl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
CID 67356659
1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinoline-4-carbonitrile
CID 170741876
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
5-(2,6-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 123757755
15-bromo-4-(1-propan-2-ylpyrazol-4-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
CID 24887376
2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]imidazole
CID 24860777
10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthro[9,10-b]pyrazine
CID 154011907
4,4,5,5-tetramethyl-2-(8-naphthalen-1-ylnaphthalen-2-yl)-1,3,2-dioxaborolane
CID 176598706

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluorophenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
The IUPAC name of 4-(2,6-difluorophenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one (CID 58000828) is 4-(2,6-difluorophenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one.
What is the SMILES notation for 4-(2,6-difluorophenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
The canonical SMILES for 4-(2,6-difluorophenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one is CC1(C)OB(c2ccc3c(c2)c2c(=O)[nH]ccc2c2nc(-c4c(F)cccc4F)[nH]c32)OC1(C)C.
What is the InChIKey of 4-(2,6-difluorophenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
The InChIKey is ZUXVQCNTWYCGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BF2N3O3/c1-25(2)26(3,4)35-27(34-25)13-8-9-14-16(12-13)19-15(10-11-30-24(19)33)22-21(14)31-23(32-22)20-17(28)6-5-7-18(20)29/h5-12H,1-4H3,(H,30,33)(H,31,32).
What are the key properties of 4-(2,6-difluorophenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
4-(2,6-difluorophenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one has a molecular weight of 473.29 g/mol, XLogP of 4.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluorophenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one is sourced from PubChem (CID 58000828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).