16-fluoro-14-methyl-5,7-dioxa-11-thia-14-azoniapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene

C17H11FNO2S+ — CID 15737183

IUPAC16-fluoro-14-methyl-5,7-dioxa-11-thia-14-azoniapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene
SMILESC[n+]1cc2sc3cc4c(cc3c2c2cccc(F)c21)OCO4
InChIInChI=1S/C17H11FNO2S/c1-19-7-15-16(9-3-2-4-11(18)17(9)19)10-5-12-13(21-8-20-12)6-14(10)22-15/h2-7H,8H2,1H3/q+1
InChIKeyLTLHDTGOFIRNKA-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.90
Rot. Bonds

About 16-fluoro-14-methyl-5,7-dioxa-11-thia-14-azoniapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene

16-fluoro-14-methyl-5,7-dioxa-11-thia-14-azoniapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene (PubChem CID 15737183) has the molecular formula C17H11FNO2S+ and a molecular weight of 312.35 g/mol. Its IUPAC name is 16-fluoro-14-methyl-5,7-dioxa-11-thia-14-azoniapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene.

Molecular Properties

Compound Name16-fluoro-14-methyl-5,7-dioxa-11-thia-14-azoniapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene
PubChem CID15737183
Molecular FormulaC17H11FNO2S+
Molecular Weight312.35 g/mol
Exact Mass312.05
IUPAC Name16-fluoro-14-methyl-5,7-dioxa-11-thia-14-azoniapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene
SMILESC[n+]1cc2sc3cc4c(cc3c2c2cccc(F)c21)OCO4
InChIInChI=1S/C17H11FNO2S/c1-19-7-15-16(9-3-2-4-11(18)17(9)19)10-5-12-13(21-8-20-12)6-14(10)22-15/h2-7H,8H2,1H3/q+1
InChIKeyLTLHDTGOFIRNKA-UHFFFAOYSA-N
XLogP3.90
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 16-fluoro-14-methyl-5,7-dioxa-11-thia-14-azoniapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene with MolForge

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Related Compounds

2-[2-[6-(2-Methoxyphenyl)thieno[2,3-f][1,3]benzodioxol-7-yl]ethynyl]pyridine
CID 44142482
10-Fluoro-4-methoxy-5-methyl[1]benzothieno[2,3-c]quinolin-5-ium
CID 1779948
11-Fluoro-4-methoxy-5-methyl[1]benzothieno[2,3-c]quinolin-5-ium
CID 3318667
9-Fluoro-4-methoxy-5-methyl[1]benzothieno[2,3-c]quinolin-5-ium
CID 4097776
10-Fluoro-3-methoxy-5-methyl[1]benzothieno[2,3-c]quinolin-5-ium
CID 5143943
3,4-Dimethoxy-[1]benzothiolo[3,2-c]isoquinoline
CID 176435881
6-Chloro-4-fluoro-9,10-dimethoxy[1]benzothieno[2,3-c]quinoline
CID 15737169
13-Chloro-16-fluoro-5,7-dioxa-11-thia-14-azapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene
CID 15737171
4-Fluoro-9,10-dimethoxy[1]benzothieno[2,3-c]quinoline
CID 15737173
16-Fluoro-5,7-dioxa-11-thia-14-azapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene
CID 15737175
4-Fluoro-9,10-dimethoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium
CID 15737179
10-Fluoro[1]benzothieno[2,3-c]quinolin-2-yl methyl ether
CID 91824507

Frequently Asked Questions

What is the IUPAC name of 16-fluoro-14-methyl-5,7-dioxa-11-thia-14-azoniapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene?
The IUPAC name of 16-fluoro-14-methyl-5,7-dioxa-11-thia-14-azoniapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene (CID 15737183) is 16-fluoro-14-methyl-5,7-dioxa-11-thia-14-azoniapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene.
What is the SMILES notation for 16-fluoro-14-methyl-5,7-dioxa-11-thia-14-azoniapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene?
The canonical SMILES for 16-fluoro-14-methyl-5,7-dioxa-11-thia-14-azoniapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene is C[n+]1cc2sc3cc4c(cc3c2c2cccc(F)c21)OCO4.
What is the InChIKey of 16-fluoro-14-methyl-5,7-dioxa-11-thia-14-azoniapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene?
The InChIKey is LTLHDTGOFIRNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FNO2S/c1-19-7-15-16(9-3-2-4-11(18)17(9)19)10-5-12-13(21-8-20-12)6-14(10)22-15/h2-7H,8H2,1H3/q+1.
What are the key properties of 16-fluoro-14-methyl-5,7-dioxa-11-thia-14-azoniapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene?
16-fluoro-14-methyl-5,7-dioxa-11-thia-14-azoniapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene has a molecular weight of 312.35 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-fluoro-14-methyl-5,7-dioxa-11-thia-14-azoniapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(20),2,4(8),9,12,14,16,18-octaene is sourced from PubChem (CID 15737183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).