(9R)-5-bromo-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]

C19H13B2BrN2O3 — CID 139064689

About (9R)-5-bromo-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]

(9R)-5-bromo-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene] (PubChem CID 139064689) has the molecular formula C19H13B2BrN2O3 and a molecular weight of 418.85 g/mol. Its IUPAC name is (9R)-5-bromo-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene].

Molecular Properties

• Compound Name: (9R)-5-bromo-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
• PubChem CID: 139064689
• Molecular Formula: C19H13B2BrN2O3
• Molecular Weight: 418.85 g/mol
• Exact Mass: 418.03
• IUPAC Name: (9R)-5-bromo-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
• SMILES: OB1O[B@@-]2(Oc3cc(Br)ccc3-c3cn4ccccc4[n+]32)c2ccccc21
• InChI: InChI=1S/C19H13B2BrN2O3/c22-13-8-9-14-17-12-23-10-4-3-7-19(23)24(17)21(26-18(14)11-13)16-6-2-1-5-15(16)20(25)27-21/h1-12,25H/t21-/m0/s1
• InChIKey: NQEGAPFLTKBXJP-NRFANRHFSA-N
• XLogP: 1.46
• TPSA: 46.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.85
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9R)-5-bromo-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?

The IUPAC name of (9R)-5-bromo-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene] (CID 139064689) is (9R)-5-bromo-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene].

What is the SMILES notation for (9R)-5-bromo-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?

The canonical SMILES for (9R)-5-bromo-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene] is OB1O[B@@-]2(Oc3cc(Br)ccc3-c3cn4ccccc4[n+]32)c2ccccc21.

What is the InChIKey of (9R)-5-bromo-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?

The InChIKey is NQEGAPFLTKBXJP-NRFANRHFSA-N. The full InChI is InChI=1S/C19H13B2BrN2O3/c22-13-8-9-14-17-12-23-10-4-3-7-19(23)24(17)21(26-18(14)11-13)16-6-2-1-5-15(16)20(25)27-21/h1-12,25H/t21-/m0/s1.

What are the key properties of (9R)-5-bromo-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?

(9R)-5-bromo-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene] has a molecular weight of 418.85 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-5-bromo-9'-hydroxyspiro[8-oxa-16-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene-9,7'-8-oxa-9-bora-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene] is sourced from PubChem (CID 139064689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).