(1R)-1-(4-fluorophenyl)-7-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 166642898

IUPAC(1R)-1-(4-fluorophenyl)-7-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([B@@-]23Oc4ccccc4-c4ccc(n42)C(c2ccccc2)=C2C=CC=[N+]23)cc1
InChIInChI=1S/C27H18BFN2O/c29-21-14-12-20(13-15-21)28-30-18-6-10-24(30)27(19-7-2-1-3-8-19)25-17-16-23(31(25)28)22-9-4-5-11-26(22)32-28/h1-18H/t28-/m0/s1
InChIKeyZEHVVWQELNMTLP-NDEPHWFRSA-N
MW416.26 g/mol
LogP4.81
Rot. Bonds2

About (1R)-1-(4-fluorophenyl)-7-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)-1-(4-fluorophenyl)-7-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 166642898) has the molecular formula C27H18BFN2O and a molecular weight of 416.26 g/mol. Its IUPAC name is (1R)-1-(4-fluorophenyl)-7-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)-1-(4-fluorophenyl)-7-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 CID166642898
Molecular FormulaC27H18BFN2O
Molecular Weight416.26 g/mol
Exact Mass416.15
IUPAC Name(1R)-1-(4-fluorophenyl)-7-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([B@@-]23Oc4ccccc4-c4ccc(n42)C(c2ccccc2)=C2C=CC=[N+]23)cc1
InChIInChI=1S/C27H18BFN2O/c29-21-14-12-20(13-15-21)28-30-18-6-10-24(30)27(19-7-2-1-3-8-19)25-17-16-23(31(25)28)22-9-4-5-11-26(22)32-28/h1-18H/t28-/m0/s1
InChIKeyZEHVVWQELNMTLP-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)-1-(4-fluorophenyl)-7-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)-1-(4-fluorophenyl)-7-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)-1-(4-fluorophenyl)-7-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 166642898) is (1R)-1-(4-fluorophenyl)-7-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)-1-(4-fluorophenyl)-7-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)-1-(4-fluorophenyl)-7-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([B@@-]23Oc4ccccc4-c4ccc(n42)C(c2ccccc2)=C2C=CC=[N+]23)cc1.
What is the InChIKey of (1R)-1-(4-fluorophenyl)-7-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 ZEHVVWQELNMTLP-NDEPHWFRSA-N. The full InChI is InChI=1S/C27H18BFN2O/c29-21-14-12-20(13-15-21)28-30-18-6-10-24(30)27(19-7-2-1-3-8-19)25-17-16-23(31(25)28)22-9-4-5-11-26(22)32-28/h1-18H/t28-/m0/s1.
What are the key properties of (1R)-1-(4-fluorophenyl)-7-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)-1-(4-fluorophenyl)-7-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)-1-(4-fluorophenyl)-7-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 166642898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).