6-fluoro-3,15-dimethyl-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene

C15H11FNOS+ — CID 166053196

IUPAC6-fluoro-3,15-dimethyl-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene
SMILESCc1ccc2scc3c2c1-c1c(c(F)cc[n+]1C)O3
InChIInChI=1S/C15H11FNOS/c1-8-3-4-11-13-10(7-19-11)18-15-9(16)5-6-17(2)14(15)12(8)13/h3-7H,1-2H3/q+1
InChIKeyPOPJSTSUTFWDPG-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.95
Rot. Bonds

About 6-fluoro-3,15-dimethyl-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene

6-fluoro-3,15-dimethyl-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene (PubChem CID 166053196) has the molecular formula C15H11FNOS+ and a molecular weight of 272.32 g/mol. Its IUPAC name is 6-fluoro-3,15-dimethyl-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene.

Molecular Properties

Compound Name6-fluoro-3,15-dimethyl-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene
PubChem CID166053196
Molecular FormulaC15H11FNOS+
Molecular Weight272.32 g/mol
Exact Mass272.05
IUPAC Name6-fluoro-3,15-dimethyl-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene
SMILESCc1ccc2scc3c2c1-c1c(c(F)cc[n+]1C)O3
InChIInChI=1S/C15H11FNOS/c1-8-3-4-11-13-10(7-19-11)18-15-9(16)5-6-17(2)14(15)12(8)13/h3-7H,1-2H3/q+1
InChIKeyPOPJSTSUTFWDPG-UHFFFAOYSA-N
XLogP3.95
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-fluoro-3,15-dimethyl-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene 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

6-{5-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propoxy]pyridin-3-yl}isoquinoline
CID 23646998
(+)-(R)-2-(3-(1-(3-methoxypyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 46884120
2-[(1R)-1-[2-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]-3-methoxypyridine
CID 69215974
2-[1-[2-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-1-benzothiophen-3-yl]ethyl]-3-methoxypyridine
CID 69215976
2-[(1R)-1-[2-[2-(3-fluoroazetidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]-3-methoxypyridine
CID 69217085
2-[1-[2-[2-(3-Fluoropyrrolidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]-3-methoxypyridine
CID 77622416
2-[1-[2-[2-(3-Fluoroazetidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]-3-methoxypyridine
CID 77622669
2-(1-Benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine
CID 134365106
2-(3-Ethylsulfanyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine
CID 134365161
13-Fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene
CID 141399174
3-[1-(7-fluoro-3,4-dimethyl-1-benzothiophen-2-yl)ethenyl]-6-pyridin-4-ylspiro[4H-1,3-benzoxazine-2,1'-cyclohexane]
CID 143670300
2-(1-Benzothiophen-2-yl)-5-(2,2-difluoropropoxy)pyridine
CID 157884762

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3,15-dimethyl-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene?
The IUPAC name of 6-fluoro-3,15-dimethyl-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene (CID 166053196) is 6-fluoro-3,15-dimethyl-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene.
What is the SMILES notation for 6-fluoro-3,15-dimethyl-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene?
The canonical SMILES for 6-fluoro-3,15-dimethyl-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene is Cc1ccc2scc3c2c1-c1c(c(F)cc[n+]1C)O3.
What is the InChIKey of 6-fluoro-3,15-dimethyl-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene?
The InChIKey is POPJSTSUTFWDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FNOS/c1-8-3-4-11-13-10(7-19-11)18-15-9(16)5-6-17(2)14(15)12(8)13/h3-7H,1-2H3/q+1.
What are the key properties of 6-fluoro-3,15-dimethyl-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene?
6-fluoro-3,15-dimethyl-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene has a molecular weight of 272.32 g/mol, XLogP of 3.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3,15-dimethyl-8-oxa-11-thia-3-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,9,12(16),13-heptaene is sourced from PubChem (CID 166053196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).