[(7S)-13-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]boronic acid

C18H22BFN4O5 — CID 153361569

IUPAC[(7S)-13-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCN2c3ncnc4c(F)c(B(O)O)cc(c34)OC[C@@H]2C1
InChIInChI=1S/C18H22BFN4O5/c1-18(2,3)29-17(25)23-4-5-24-10(7-23)8-28-12-6-11(19(26)27)14(20)15-13(12)16(24)22-9-21-15/h6,9-10,26-27H,4-5,7-8H2,1-3H3/t10-/m0/s1
InChIKeySPMRTEBNEZZRKX-JTQLQIEISA-N
MW404.21 g/mol
LogP0.27
Rot. Bonds1

About [(7S)-13-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]boronic acid

[(7S)-13-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]boronic acid (PubChem CID 153361569) has the molecular formula C18H22BFN4O5 and a molecular weight of 404.21 g/mol. Its IUPAC name is [(7S)-13-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]boronic acid.

Molecular Properties

Compound Name[(7S)-13-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]boronic acid
PubChem CID153361569
Molecular FormulaC18H22BFN4O5
Molecular Weight404.21 g/mol
Exact Mass404.17
IUPAC Name[(7S)-13-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCN2c3ncnc4c(F)c(B(O)O)cc(c34)OC[C@@H]2C1
InChIInChI=1S/C18H22BFN4O5/c1-18(2,3)29-17(25)23-4-5-24-10(7-23)8-28-12-6-11(19(26)27)14(20)15-13(12)16(24)22-9-21-15/h6,9-10,26-27H,4-5,7-8H2,1-3H3/t10-/m0/s1
InChIKeySPMRTEBNEZZRKX-JTQLQIEISA-N
XLogP0.27
TPSA108.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.21
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(7S)-13-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]boronic acid with MolForge

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Related Compounds

Tert-butyl 4-(4-chloro-7-fluoroquinazolin-5-yl)oxypiperidine-1-carboxylate
CID 22140720
Tert-butyl 4-[6-fluoro-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-4-yl]piperidine-1-carboxylate
CID 59551706
4-{6-Fluoro-7-[3-(4-methyl-piperazin-1-yl)-propoxy]-quinazolin-4-yl}-piperidine-1-carboxylic acid tert-butyl ester
CID 59551719
4-[6-Fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid
CID 69260370
Tert-butyl 4-(2-chloro-7-fluoroquinazolin-5-yl)oxypiperidine-1-carboxylate
CID 87832135
Tert-butyl 4-(7-bromo-8-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 142468997
tert-butyl (4S,7S)-12-bromo-13-fluoro-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
CID 146250729
tert-butyl (7S)-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-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 146250745
Tert-butyl 13-bromo-14-fluoro-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylate
CID 146250806
tert-butyl (4R,7S)-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-4-methyl-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 146250887
tert-butyl (7S)-13-fluoro-12-(7-fluoro-1-methoxyisoquinolin-8-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 146250976
tert-butyl (7S)-12-bromo-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
CID 146251053

Frequently Asked Questions

What is the IUPAC name of [(7S)-13-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]boronic acid?
The IUPAC name of [(7S)-13-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]boronic acid (CID 153361569) is [(7S)-13-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]boronic acid.
What is the SMILES notation for [(7S)-13-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]boronic acid?
The canonical SMILES for [(7S)-13-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]boronic acid is CC(C)(C)OC(=O)N1CCN2c3ncnc4c(F)c(B(O)O)cc(c34)OC[C@@H]2C1.
What is the InChIKey of [(7S)-13-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]boronic acid?
The InChIKey is SPMRTEBNEZZRKX-JTQLQIEISA-N. The full InChI is InChI=1S/C18H22BFN4O5/c1-18(2,3)29-17(25)23-4-5-24-10(7-23)8-28-12-6-11(19(26)27)14(20)15-13(12)16(24)22-9-21-15/h6,9-10,26-27H,4-5,7-8H2,1-3H3/t10-/m0/s1.
What are the key properties of [(7S)-13-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]boronic acid?
[(7S)-13-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]boronic acid has a molecular weight of 404.21 g/mol, XLogP of 0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-13-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]boronic acid is sourced from PubChem (CID 153361569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).