tert-butyl (7S)-13-fluoro-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate

C24H32BFN4O5 — CID 153361574

IUPACtert-butyl (7S)-13-fluoro-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3ncnc4c(F)c(B5OC(C)(C)C(C)(C)O5)cc(c34)OC[C@@H]2C1
InChIInChI=1S/C24H32BFN4O5/c1-22(2,3)33-21(31)29-8-9-30-14(11-29)12-32-16-10-15(25-34-23(4,5)24(6,7)35-25)18(26)19-17(16)20(30)28-13-27-19/h10,13-14H,8-9,11-12H2,1-7H3/t14-/m0/s1
InChIKeyUWUFVARFBCIRGS-AWEZNQCLSA-N
MW486.35 g/mol
LogP2.89
Rot. Bonds1

About tert-butyl (7S)-13-fluoro-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate

tert-butyl (7S)-13-fluoro-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate (PubChem CID 153361574) has the molecular formula C24H32BFN4O5 and a molecular weight of 486.35 g/mol. Its IUPAC name is tert-butyl (7S)-13-fluoro-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S)-13-fluoro-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
PubChem CID153361574
Molecular FormulaC24H32BFN4O5
Molecular Weight486.35 g/mol
Exact Mass486.24
IUPAC Nametert-butyl (7S)-13-fluoro-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3ncnc4c(F)c(B5OC(C)(C)C(C)(C)O5)cc(c34)OC[C@@H]2C1
InChIInChI=1S/C24H32BFN4O5/c1-22(2,3)33-21(31)29-8-9-30-14(11-29)12-32-16-10-15(25-34-23(4,5)24(6,7)35-25)18(26)19-17(16)20(30)28-13-27-19/h10,13-14H,8-9,11-12H2,1-7H3/t14-/m0/s1
InChIKeyUWUFVARFBCIRGS-AWEZNQCLSA-N
XLogP2.89
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (7S)-13-fluoro-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-13-fluoro-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?
The IUPAC name of tert-butyl (7S)-13-fluoro-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate (CID 153361574) is tert-butyl (7S)-13-fluoro-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate.
What is the SMILES notation for tert-butyl (7S)-13-fluoro-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?
The canonical SMILES for tert-butyl (7S)-13-fluoro-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate is CC(C)(C)OC(=O)N1CCN2c3ncnc4c(F)c(B5OC(C)(C)C(C)(C)O5)cc(c34)OC[C@@H]2C1.
What is the InChIKey of tert-butyl (7S)-13-fluoro-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?
The InChIKey is UWUFVARFBCIRGS-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H32BFN4O5/c1-22(2,3)33-21(31)29-8-9-30-14(11-29)12-32-16-10-15(25-34-23(4,5)24(6,7)35-25)18(26)19-17(16)20(30)28-13-27-19/h10,13-14H,8-9,11-12H2,1-7H3/t14-/m0/s1.
What are the key properties of tert-butyl (7S)-13-fluoro-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?
tert-butyl (7S)-13-fluoro-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate has a molecular weight of 486.35 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-13-fluoro-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate is sourced from PubChem (CID 153361574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).