(1R)-7-(4-fluorophenyl)-1-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene

C27H18BFN2O — CID 166642910

IUPAC(1R)-7-(4-fluorophenyl)-1-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene
SMILESFc1ccc(C2=C3C=CC=[N+]3[B@-]3(c4ccccc4)Oc4ccccc4-c4ccc2n43)cc1
InChIInChI=1S/C27H18BFN2O/c29-21-14-12-19(13-15-21)27-24-10-6-18-30(24)28(20-7-2-1-3-8-20)31-23(16-17-25(27)31)22-9-4-5-11-26(22)32-28/h1-18H/t28-/m0/s1
InChIKeyZLYFSMHLHICVEP-NDEPHWFRSA-N
MW416.26 g/mol
LogP4.81
Rot. Bonds2

About (1R)-7-(4-fluorophenyl)-1-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene

(1R)-7-(4-fluorophenyl)-1-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene (PubChem CID 166642910) has the molecular formula C27H18BFN2O and a molecular weight of 416.26 g/mol. Its IUPAC name is (1R)-7-(4-fluorophenyl)-1-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene.

Molecular Properties

Compound Name(1R)-7-(4-fluorophenyl)-1-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene
PubChem CID166642910
Molecular FormulaC27H18BFN2O
Molecular Weight416.26 g/mol
Exact Mass416.15
IUPAC Name(1R)-7-(4-fluorophenyl)-1-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene
SMILESFc1ccc(C2=C3C=CC=[N+]3[B@-]3(c4ccccc4)Oc4ccccc4-c4ccc2n43)cc1
InChIInChI=1S/C27H18BFN2O/c29-21-14-12-19(13-15-21)27-24-10-6-18-30(24)28(20-7-2-1-3-8-20)31-23(16-17-25(27)31)22-9-4-5-11-26(22)32-28/h1-18H/t28-/m0/s1
InChIKeyZLYFSMHLHICVEP-NDEPHWFRSA-N
XLogP4.81
TPSA17.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R)-7-(4-fluorophenyl)-1-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-7-(4-fluorophenyl)-1-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene?
The IUPAC name of (1R)-7-(4-fluorophenyl)-1-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene (CID 166642910) is (1R)-7-(4-fluorophenyl)-1-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene.
What is the SMILES notation for (1R)-7-(4-fluorophenyl)-1-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene?
The canonical SMILES for (1R)-7-(4-fluorophenyl)-1-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene is Fc1ccc(C2=C3C=CC=[N+]3[B@-]3(c4ccccc4)Oc4ccccc4-c4ccc2n43)cc1.
What is the InChIKey of (1R)-7-(4-fluorophenyl)-1-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene?
The InChIKey is ZLYFSMHLHICVEP-NDEPHWFRSA-N. The full InChI is InChI=1S/C27H18BFN2O/c29-21-14-12-19(13-15-21)27-24-10-6-18-30(24)28(20-7-2-1-3-8-20)31-23(16-17-25(27)31)22-9-4-5-11-26(22)32-28/h1-18H/t28-/m0/s1.
What are the key properties of (1R)-7-(4-fluorophenyl)-1-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene?
(1R)-7-(4-fluorophenyl)-1-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene has a molecular weight of 416.26 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-7-(4-fluorophenyl)-1-phenyl-18-oxa-19-aza-2-azonia-1-boranuidapentacyclo[9.7.1.02,6.08,19.012,17]nonadeca-2,4,6,8,10,12,14,16-octaene is sourced from PubChem (CID 166642910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).