(8-fluoro-13-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-8-yl)-(4-methylphenyl)methanone

C20H17BFNO2 — CID 154711125

IUPAC(8-fluoro-13-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-8-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)[B-]2(F)Oc3ccc(C)cc3-c3cccc[n+]32)cc1
InChIInChI=1S/C20H17BFNO2/c1-14-6-9-16(10-7-14)20(24)21(22)23-12-4-3-5-18(23)17-13-15(2)8-11-19(17)25-21/h3-13H,1-2H3
InChIKeyFGKCFRHOEWQBBD-UHFFFAOYSA-N
MW333.17 g/mol
LogP3.83
Rot. Bonds2

About (8-fluoro-13-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-8-yl)-(4-methylphenyl)methanone

(8-fluoro-13-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-8-yl)-(4-methylphenyl)methanone (PubChem CID 154711125) has the molecular formula C20H17BFNO2 and a molecular weight of 333.17 g/mol. Its IUPAC name is (8-fluoro-13-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-8-yl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Name(8-fluoro-13-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-8-yl)-(4-methylphenyl)methanone
PubChem CID154711125
Molecular FormulaC20H17BFNO2
Molecular Weight333.17 g/mol
Exact Mass333.13
IUPAC Name(8-fluoro-13-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-8-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)[B-]2(F)Oc3ccc(C)cc3-c3cccc[n+]32)cc1
InChIInChI=1S/C20H17BFNO2/c1-14-6-9-16(10-7-14)20(24)21(22)23-12-4-3-5-18(23)17-13-15(2)8-11-19(17)25-21/h3-13H,1-2H3
InChIKeyFGKCFRHOEWQBBD-UHFFFAOYSA-N
XLogP3.83
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8-fluoro-13-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-8-yl)-(4-methylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8-fluoro-13-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-8-yl)-(4-methylphenyl)methanone?
The IUPAC name of (8-fluoro-13-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-8-yl)-(4-methylphenyl)methanone (CID 154711125) is (8-fluoro-13-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-8-yl)-(4-methylphenyl)methanone.
What is the SMILES notation for (8-fluoro-13-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-8-yl)-(4-methylphenyl)methanone?
The canonical SMILES for (8-fluoro-13-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-8-yl)-(4-methylphenyl)methanone is Cc1ccc(C(=O)[B-]2(F)Oc3ccc(C)cc3-c3cccc[n+]32)cc1.
What is the InChIKey of (8-fluoro-13-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-8-yl)-(4-methylphenyl)methanone?
The InChIKey is FGKCFRHOEWQBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BFNO2/c1-14-6-9-16(10-7-14)20(24)21(22)23-12-4-3-5-18(23)17-13-15(2)8-11-19(17)25-21/h3-13H,1-2H3.
What are the key properties of (8-fluoro-13-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-8-yl)-(4-methylphenyl)methanone?
(8-fluoro-13-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-8-yl)-(4-methylphenyl)methanone has a molecular weight of 333.17 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-fluoro-13-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-8-yl)-(4-methylphenyl)methanone is sourced from PubChem (CID 154711125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).