1-(8-fluoro-9-oxa-7-azonia-8-boranuidatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-yl)-2,2-dimethylpropan-1-one

C20H19BFNO2 — CID 162488222

IUPAC1-(8-fluoro-9-oxa-7-azonia-8-boranuidatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[B-]1(F)Oc2ccc3ccccc3c2-c2cccc[n+]21
InChIInChI=1S/C20H19BFNO2/c1-20(2,3)19(24)21(22)23-13-7-6-10-16(23)18-15-9-5-4-8-14(15)11-12-17(18)25-21/h4-13H,1-3H3
InChIKeySVXCSRDAMWXCET-UHFFFAOYSA-N
MW335.19 g/mol
LogP4.10
Rot. Bonds1

About 1-(8-fluoro-9-oxa-7-azonia-8-boranuidatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-yl)-2,2-dimethylpropan-1-one

1-(8-fluoro-9-oxa-7-azonia-8-boranuidatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-yl)-2,2-dimethylpropan-1-one (PubChem CID 162488222) has the molecular formula C20H19BFNO2 and a molecular weight of 335.19 g/mol. Its IUPAC name is 1-(8-fluoro-9-oxa-7-azonia-8-boranuidatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(8-fluoro-9-oxa-7-azonia-8-boranuidatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-yl)-2,2-dimethylpropan-1-one
PubChem CID162488222
Molecular FormulaC20H19BFNO2
Molecular Weight335.19 g/mol
Exact Mass335.15
IUPAC Name1-(8-fluoro-9-oxa-7-azonia-8-boranuidatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[B-]1(F)Oc2ccc3ccccc3c2-c2cccc[n+]21
InChIInChI=1S/C20H19BFNO2/c1-20(2,3)19(24)21(22)23-13-7-6-10-16(23)18-15-9-5-4-8-14(15)11-12-17(18)25-21/h4-13H,1-3H3
InChIKeySVXCSRDAMWXCET-UHFFFAOYSA-N
XLogP4.10
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(8-fluoro-9-oxa-7-azonia-8-boranuidatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-yl)-2,2-dimethylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

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1-(Isoquinolin-1-yl)-2-naphthol trifluoromethanesulfonate
CID 11079942
[(8R)-8-fluoro-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 140767783
1-(2-Methoxynaphthalen-1-yl)isoquinoline
CID 11055243
(8-Fluoro-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaen-8-yl)-phenylmethanone
CID 122227441
[(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
(8-Fluoro-9-oxa-7-azonia-8-boranuidatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-yl)-(4-methylphenyl)methanone
CID 154710147
[(2S)-2-fluoro-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-yl]-(4-methylphenyl)methanone
CID 154710370
[(8S)-8-fluoro-4-methyl-9-oxa-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaen-8-yl]-(4-methylphenyl)methanone
CID 154711054
(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
(9-Fluoro-8-oxa-10-azonia-9-boranuidatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-9-yl)-(4-methylphenyl)methanone
CID 154711126

Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-9-oxa-7-azonia-8-boranuidatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(8-fluoro-9-oxa-7-azonia-8-boranuidatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-yl)-2,2-dimethylpropan-1-one (CID 162488222) is 1-(8-fluoro-9-oxa-7-azonia-8-boranuidatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(8-fluoro-9-oxa-7-azonia-8-boranuidatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(8-fluoro-9-oxa-7-azonia-8-boranuidatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)[B-]1(F)Oc2ccc3ccccc3c2-c2cccc[n+]21.
What is the InChIKey of 1-(8-fluoro-9-oxa-7-azonia-8-boranuidatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-yl)-2,2-dimethylpropan-1-one?
The InChIKey is SVXCSRDAMWXCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BFNO2/c1-20(2,3)19(24)21(22)23-13-7-6-10-16(23)18-15-9-5-4-8-14(15)11-12-17(18)25-21/h4-13H,1-3H3.
What are the key properties of 1-(8-fluoro-9-oxa-7-azonia-8-boranuidatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-yl)-2,2-dimethylpropan-1-one?
1-(8-fluoro-9-oxa-7-azonia-8-boranuidatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-yl)-2,2-dimethylpropan-1-one has a molecular weight of 335.19 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoro-9-oxa-7-azonia-8-boranuidatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 162488222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).