11-hydroxy-13-(oxan-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene

C14H15BN2O3 — CID 155724205

IUPAC11-hydroxy-13-(oxan-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene
SMILESOB1C=C(C2CCCOC2)c2c(cnc3[nH]ccc23)O1
InChIInChI=1S/C14H15BN2O3/c18-15-6-11(9-2-1-5-19-8-9)13-10-3-4-16-14(10)17-7-12(13)20-15/h3-4,6-7,9,18H,1-2,5,8H2,(H,16,17)
InChIKeyRZBQOUQHTSGGJA-UHFFFAOYSA-N
MW270.10 g/mol
LogP1.78
Rot. Bonds1

About 11-hydroxy-13-(oxan-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene

11-hydroxy-13-(oxan-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene (PubChem CID 155724205) has the molecular formula C14H15BN2O3 and a molecular weight of 270.10 g/mol. Its IUPAC name is 11-hydroxy-13-(oxan-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene.

Molecular Properties

Compound Name11-hydroxy-13-(oxan-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene
PubChem CID155724205
Molecular FormulaC14H15BN2O3
Molecular Weight270.10 g/mol
Exact Mass270.12
IUPAC Name11-hydroxy-13-(oxan-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene
SMILESOB1C=C(C2CCCOC2)c2c(cnc3[nH]ccc23)O1
InChIInChI=1S/C14H15BN2O3/c18-15-6-11(9-2-1-5-19-8-9)13-10-3-4-16-14(10)17-7-12(13)20-15/h3-4,6-7,9,18H,1-2,5,8H2,(H,16,17)
InChIKeyRZBQOUQHTSGGJA-UHFFFAOYSA-N
XLogP1.78
TPSA67.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.10
LogP ≤ 51.78
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 11-hydroxy-13-(oxan-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?
The IUPAC name of 11-hydroxy-13-(oxan-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene (CID 155724205) is 11-hydroxy-13-(oxan-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene.
What is the SMILES notation for 11-hydroxy-13-(oxan-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?
The canonical SMILES for 11-hydroxy-13-(oxan-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene is OB1C=C(C2CCCOC2)c2c(cnc3[nH]ccc23)O1.
What is the InChIKey of 11-hydroxy-13-(oxan-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?
The InChIKey is RZBQOUQHTSGGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BN2O3/c18-15-6-11(9-2-1-5-19-8-9)13-10-3-4-16-14(10)17-7-12(13)20-15/h3-4,6-7,9,18H,1-2,5,8H2,(H,16,17).
What are the key properties of 11-hydroxy-13-(oxan-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?
11-hydroxy-13-(oxan-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene has a molecular weight of 270.10 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-13-(oxan-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene is sourced from PubChem (CID 155724205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).