3-[(1S)-2-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

C24H27B2FN2O2 — CID 71654106

IUPAC3-[(1S)-2-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESCC1(C)OB([C@@H](Cc2ccc(F)cc2)B2Nc3cccc4cccc(c34)N2)OC1(C)C
InChIInChI=1S/C24H27B2FN2O2/c1-23(2)24(3,4)31-26(30-23)21(15-16-11-13-18(27)14-12-16)25-28-19-9-5-7-17-8-6-10-20(29-25)22(17)19/h5-14,21,28-29H,15H2,1-4H3/t21-/m0/s1
InChIKeyVFCIPZMNUUNAMB-NRFANRHFSA-N
MW416.11 g/mol
LogP5.55
Rot. Bonds4

About 3-[(1S)-2-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

3-[(1S)-2-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (PubChem CID 71654106) has the molecular formula C24H27B2FN2O2 and a molecular weight of 416.11 g/mol. Its IUPAC name is 3-[(1S)-2-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.

Molecular Properties

Compound Name3-[(1S)-2-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
PubChem CID71654106
Molecular FormulaC24H27B2FN2O2
Molecular Weight416.11 g/mol
Exact Mass416.22
IUPAC Name3-[(1S)-2-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESCC1(C)OB([C@@H](Cc2ccc(F)cc2)B2Nc3cccc4cccc(c34)N2)OC1(C)C
InChIInChI=1S/C24H27B2FN2O2/c1-23(2)24(3,4)31-26(30-23)21(15-16-11-13-18(27)14-12-16)25-28-19-9-5-7-17-8-6-10-20(29-25)22(17)19/h5-14,21,28-29H,15H2,1-4H3/t21-/m0/s1
InChIKeyVFCIPZMNUUNAMB-NRFANRHFSA-N
XLogP5.55
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.11
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The IUPAC name of 3-[(1S)-2-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (CID 71654106) is 3-[(1S)-2-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.
What is the SMILES notation for 3-[(1S)-2-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The canonical SMILES for 3-[(1S)-2-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is CC1(C)OB([C@@H](Cc2ccc(F)cc2)B2Nc3cccc4cccc(c34)N2)OC1(C)C.
What is the InChIKey of 3-[(1S)-2-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The InChIKey is VFCIPZMNUUNAMB-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27B2FN2O2/c1-23(2)24(3,4)31-26(30-23)21(15-16-11-13-18(27)14-12-16)25-28-19-9-5-7-17-8-6-10-20(29-25)22(17)19/h5-14,21,28-29H,15H2,1-4H3/t21-/m0/s1.
What are the key properties of 3-[(1S)-2-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
3-[(1S)-2-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene has a molecular weight of 416.11 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is sourced from PubChem (CID 71654106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).