7-fluoro-20-oxa-12-thia-1-azoniapentacyclo[11.10.0.02,11.05,10.014,19]tricosa-1(13),2(11),3,5(10),6,8,14,16,18-nonaene

C20H15FNOS+ — CID 158170484

IUPAC7-fluoro-20-oxa-12-thia-1-azoniapentacyclo[11.10.0.02,11.05,10.014,19]tricosa-1(13),2(11),3,5(10),6,8,14,16,18-nonaene
SMILESFc1ccc2c(ccc3c2sc2[n+]3CCCOc3ccccc3-2)c1
InChIInChI=1S/C20H15FNOS/c21-14-7-8-15-13(12-14)6-9-17-19(15)24-20-16-4-1-2-5-18(16)23-11-3-10-22(17)20/h1-2,4-9,12H,3,10-11H2/q+1
InChIKeyWJGKPFGEUVKZLF-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.93
Rot. Bonds

About 7-fluoro-20-oxa-12-thia-1-azoniapentacyclo[11.10.0.02,11.05,10.014,19]tricosa-1(13),2(11),3,5(10),6,8,14,16,18-nonaene

7-fluoro-20-oxa-12-thia-1-azoniapentacyclo[11.10.0.02,11.05,10.014,19]tricosa-1(13),2(11),3,5(10),6,8,14,16,18-nonaene (PubChem CID 158170484) has the molecular formula C20H15FNOS+ and a molecular weight of 336.41 g/mol. Its IUPAC name is 7-fluoro-20-oxa-12-thia-1-azoniapentacyclo[11.10.0.02,11.05,10.014,19]tricosa-1(13),2(11),3,5(10),6,8,14,16,18-nonaene.

Molecular Properties

Compound Name7-fluoro-20-oxa-12-thia-1-azoniapentacyclo[11.10.0.02,11.05,10.014,19]tricosa-1(13),2(11),3,5(10),6,8,14,16,18-nonaene
PubChem CID158170484
Molecular FormulaC20H15FNOS+
Molecular Weight336.41 g/mol
Exact Mass336.09
IUPAC Name7-fluoro-20-oxa-12-thia-1-azoniapentacyclo[11.10.0.02,11.05,10.014,19]tricosa-1(13),2(11),3,5(10),6,8,14,16,18-nonaene
SMILESFc1ccc2c(ccc3c2sc2[n+]3CCCOc3ccccc3-2)c1
InChIInChI=1S/C20H15FNOS/c21-14-7-8-15-13(12-14)6-9-17-19(15)24-20-16-4-1-2-5-18(16)23-11-3-10-22(17)20/h1-2,4-9,12H,3,10-11H2/q+1
InChIKeyWJGKPFGEUVKZLF-UHFFFAOYSA-N
XLogP4.93
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-fluoro-20-oxa-12-thia-1-azoniapentacyclo[11.10.0.02,11.05,10.014,19]tricosa-1(13),2(11),3,5(10),6,8,14,16,18-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-[2-(2-methyl-benzothiazol-6-yl)-ethyl]-amine
CID 10500014
N,N-dimethyl-4-[(E)-2-[3-(4-phenoxybutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 57392730
N,N-dimethyl-4-[(E)-2-[3-(5-phenoxypentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 57401432
4-(1,3-benzothiazol-2-yl)-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 1793902
3-Ethyl-2-[(4-methylchromen-2-ylidene)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-3-ium
CID 54497777
7-Fluoro-20-oxa-12-thia-1-azoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18-nonaene
CID 58038513
5-Fluoro-2-[[2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-1,3-benzothiazole
CID 67512713
2-[[4-[2-(2-fluoroethoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3-benzothiazole
CID 89427879
2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-1,3-benzothiazol-6-yl]propane-1,3-diimine
CID 91502050
2-(2-Phenylmethoxyphenyl)-1,3-benzothiazole
CID 123170095
Naphtho-thiazolylanisole
CID 129655561
2-{2-[(3-Fluorobenzyl)oxy]phenyl}-1,3-benzothiazole
CID 2972470

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-20-oxa-12-thia-1-azoniapentacyclo[11.10.0.02,11.05,10.014,19]tricosa-1(13),2(11),3,5(10),6,8,14,16,18-nonaene?
The IUPAC name of 7-fluoro-20-oxa-12-thia-1-azoniapentacyclo[11.10.0.02,11.05,10.014,19]tricosa-1(13),2(11),3,5(10),6,8,14,16,18-nonaene (CID 158170484) is 7-fluoro-20-oxa-12-thia-1-azoniapentacyclo[11.10.0.02,11.05,10.014,19]tricosa-1(13),2(11),3,5(10),6,8,14,16,18-nonaene.
What is the SMILES notation for 7-fluoro-20-oxa-12-thia-1-azoniapentacyclo[11.10.0.02,11.05,10.014,19]tricosa-1(13),2(11),3,5(10),6,8,14,16,18-nonaene?
The canonical SMILES for 7-fluoro-20-oxa-12-thia-1-azoniapentacyclo[11.10.0.02,11.05,10.014,19]tricosa-1(13),2(11),3,5(10),6,8,14,16,18-nonaene is Fc1ccc2c(ccc3c2sc2[n+]3CCCOc3ccccc3-2)c1.
What is the InChIKey of 7-fluoro-20-oxa-12-thia-1-azoniapentacyclo[11.10.0.02,11.05,10.014,19]tricosa-1(13),2(11),3,5(10),6,8,14,16,18-nonaene?
The InChIKey is WJGKPFGEUVKZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FNOS/c21-14-7-8-15-13(12-14)6-9-17-19(15)24-20-16-4-1-2-5-18(16)23-11-3-10-22(17)20/h1-2,4-9,12H,3,10-11H2/q+1.
What are the key properties of 7-fluoro-20-oxa-12-thia-1-azoniapentacyclo[11.10.0.02,11.05,10.014,19]tricosa-1(13),2(11),3,5(10),6,8,14,16,18-nonaene?
7-fluoro-20-oxa-12-thia-1-azoniapentacyclo[11.10.0.02,11.05,10.014,19]tricosa-1(13),2(11),3,5(10),6,8,14,16,18-nonaene has a molecular weight of 336.41 g/mol, XLogP of 4.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-20-oxa-12-thia-1-azoniapentacyclo[11.10.0.02,11.05,10.014,19]tricosa-1(13),2(11),3,5(10),6,8,14,16,18-nonaene is sourced from PubChem (CID 158170484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).