[(8S)-8-fluoro-3-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl]-(4-methylphenyl)methanone

C20H17BFNO2 — CID 154709989

IUPAC[(8S)-8-fluoro-3-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)[B@@-]2(F)Oc3ccccc3-c3c(C)ccc[n+]32)cc1
InChIInChI=1S/C20H17BFNO2/c1-14-9-11-16(12-10-14)20(24)21(22)23-13-5-6-15(2)19(23)17-7-3-4-8-18(17)25-21/h3-13H,1-2H3/t21-/m0/s1
InChIKeyGTAIKAYPPHWVRF-NRFANRHFSA-N
MW333.17 g/mol
LogP3.83
Rot. Bonds2

About [(8S)-8-fluoro-3-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl]-(4-methylphenyl)methanone

[(8S)-8-fluoro-3-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl]-(4-methylphenyl)methanone (PubChem CID 154709989) has the molecular formula C20H17BFNO2 and a molecular weight of 333.17 g/mol. Its IUPAC name is [(8S)-8-fluoro-3-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[(8S)-8-fluoro-3-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl]-(4-methylphenyl)methanone
PubChem CID154709989
Molecular FormulaC20H17BFNO2
Molecular Weight333.17 g/mol
Exact Mass333.13
IUPAC Name[(8S)-8-fluoro-3-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)[B@@-]2(F)Oc3ccccc3-c3c(C)ccc[n+]32)cc1
InChIInChI=1S/C20H17BFNO2/c1-14-9-11-16(12-10-14)20(24)21(22)23-13-5-6-15(2)19(23)17-7-3-4-8-18(17)25-21/h3-13H,1-2H3/t21-/m0/s1
InChIKeyGTAIKAYPPHWVRF-NRFANRHFSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(8S)-8-fluoro-3-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl]-(4-methylphenyl)methanone?
The IUPAC name of [(8S)-8-fluoro-3-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl]-(4-methylphenyl)methanone (CID 154709989) is [(8S)-8-fluoro-3-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [(8S)-8-fluoro-3-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [(8S)-8-fluoro-3-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)[B@@-]2(F)Oc3ccccc3-c3c(C)ccc[n+]32)cc1.
What is the InChIKey of [(8S)-8-fluoro-3-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl]-(4-methylphenyl)methanone?
The InChIKey is GTAIKAYPPHWVRF-NRFANRHFSA-N. The full InChI is InChI=1S/C20H17BFNO2/c1-14-9-11-16(12-10-14)20(24)21(22)23-13-5-6-15(2)19(23)17-7-3-4-8-18(17)25-21/h3-13H,1-2H3/t21-/m0/s1.
What are the key properties of [(8S)-8-fluoro-3-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl]-(4-methylphenyl)methanone?
[(8S)-8-fluoro-3-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-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 [(8S)-8-fluoro-3-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 154709989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).