1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-4-ylboronic acid

C18H14BNO2 — CID 165160975

IUPAC1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-4-ylboronic acid
SMILESOB(O)c1ccc2c3cccc4c3n(c2c1)C1CC=CC=C41
InChIInChI=1S/C18H14BNO2/c21-19(22)11-8-9-13-15-6-3-5-14-12-4-1-2-7-16(12)20(18(14)15)17(13)10-11/h1-6,8-10,16,21-22H,7H2
InChIKeyAOYSILBJSUFVLP-UHFFFAOYSA-N
MW287.13 g/mol
LogP2.37
Rot. Bonds1

About 1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-4-ylboronic acid

1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-4-ylboronic acid (PubChem CID 165160975) has the molecular formula C18H14BNO2 and a molecular weight of 287.13 g/mol. Its IUPAC name is 1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-4-ylboronic acid.

Molecular Properties

Compound Name1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-4-ylboronic acid
PubChem CID165160975
Molecular FormulaC18H14BNO2
Molecular Weight287.13 g/mol
Exact Mass287.11
IUPAC Name1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-4-ylboronic acid
SMILESOB(O)c1ccc2c3cccc4c3n(c2c1)C1CC=CC=C41
InChIInChI=1S/C18H14BNO2/c21-19(22)11-8-9-13-15-6-3-5-14-12-4-1-2-7-16(12)20(18(14)15)17(13)10-11/h1-6,8-10,16,21-22H,7H2
InChIKeyAOYSILBJSUFVLP-UHFFFAOYSA-N
XLogP2.37
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.13
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-4-ylboronic acid with MolForge

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Related Compounds

5,10,32,37-tetrazaheptadecacyclo[30.22.1.15,24.110,17.137,44.02,31.04,29.06,23.09,22.011,16.033,50.036,49.038,43.051,55.021,58.028,57.048,56]octapentaconta-1(55),2,4(29),6(23),7,9(22),13,15,17,19,21(58),24,26,28(57),30,35,38,40,42,44(56),45,47,49,51,53-pentacosaene
CID 146666035
(Z)-N-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-5-yl)-1-(1-phenylindol-3-yl)but-2-en-1-imine
CID 123725168
N-dibenzofuran-3-yl-N-(9-phenylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine;N-(9-phenylcarbazol-3-yl)-N-(4-phenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine;N-(9-phenylcarbazol-4-yl)-N-(4-phenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-5-amine
CID 161368839
8-[2-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)phenyl]-12-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(30),2(18),3,5(13),6(11),7,9,14,16,22,24,26,28-tridecaene
CID 142324646
(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)boronic acid
CID 153238097
ethane;(2-naphthalen-1-ylcyclohexa-2,4-dien-1-yl)boronic acid
CID 143742417
9-[4-[6-[4-(1,9a-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-4-yl]phenyl]carbazole
CID 90337088
(12-phenyl-[1]benzofuro[2,3-a]carbazol-2-yl)boronic acid
CID 171402621
8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,11(15),12-pentaene;ethane
CID 90847264
22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18-decaene
CID 126621474
[9-(3-phenylphenyl)carbazol-2-yl]boronic acid
CID 135743560
(3-boronofluoranthen-8-yl)boronic acid
CID 22286661

Frequently Asked Questions

What is the IUPAC name of 1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-4-ylboronic acid?
The IUPAC name of 1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-4-ylboronic acid (CID 165160975) is 1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-4-ylboronic acid.
What is the SMILES notation for 1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-4-ylboronic acid?
The canonical SMILES for 1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-4-ylboronic acid is OB(O)c1ccc2c3cccc4c3n(c2c1)C1CC=CC=C41.
What is the InChIKey of 1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-4-ylboronic acid?
The InChIKey is AOYSILBJSUFVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BNO2/c21-19(22)11-8-9-13-15-6-3-5-14-12-4-1-2-7-16(12)20(18(14)15)17(13)10-11/h1-6,8-10,16,21-22H,7H2.
What are the key properties of 1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-4-ylboronic acid?
1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-4-ylboronic acid has a molecular weight of 287.13 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-4-ylboronic acid is sourced from PubChem (CID 165160975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).