9-fluoro-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene

C19H13FNOS+ — CID 166053208

IUPAC9-fluoro-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene
SMILESCc1ccc2cccc3c2c1-c1c(c(F)c2ccsc2[n+]1C)O3
InChIInChI=1S/C19H13FNOS/c1-10-6-7-11-4-3-5-13-15(11)14(10)17-18(22-13)16(20)12-8-9-23-19(12)21(17)2/h3-9H,1-2H3/q+1
InChIKeyQXNHKTKQFMNZNK-UHFFFAOYSA-N
MW322.38 g/mol
LogP5.10
Rot. Bonds

About 9-fluoro-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene

9-fluoro-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene (PubChem CID 166053208) has the molecular formula C19H13FNOS+ and a molecular weight of 322.38 g/mol. Its IUPAC name is 9-fluoro-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene.

Molecular Properties

Compound Name9-fluoro-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene
PubChem CID166053208
Molecular FormulaC19H13FNOS+
Molecular Weight322.38 g/mol
Exact Mass322.07
IUPAC Name9-fluoro-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene
SMILESCc1ccc2cccc3c2c1-c1c(c(F)c2ccsc2[n+]1C)O3
InChIInChI=1S/C19H13FNOS/c1-10-6-7-11-4-3-5-13-15(11)14(10)17-18(22-13)16(20)12-8-9-23-19(12)21(17)2/h3-9H,1-2H3/q+1
InChIKeyQXNHKTKQFMNZNK-UHFFFAOYSA-N
XLogP5.10
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.38
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-fluoro-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-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

10-Fluoro-3,19-dimethyl-12-oxa-15-thia-3-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene
CID 166053230
3,14,18,19-Tetramethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene
CID 166053451
7-Fluoro-3,14,18,19-tetramethyl-11-oxa-6-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,7,9,12,14,16(20),17-nonaene
CID 166053667
9-Fluoro-3,14,18,19-tetramethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene
CID 166053795
7-Fluoro-3,19-dimethyl-11-oxa-6-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,7,9,12,14,16(20),17-nonaene
CID 166053980
7-Fluoro-3,14,18,19-tetramethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene
CID 166054020
7-Fluoro-3,19-dimethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene
CID 166054287
9-Fluoro-11-oxa-5-thia-3-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene
CID 167210328
5-[3-Fluoro-2-(2-fluoropropan-2-yl)phenoxy]thieno[2,3-b]pyridine
CID 165753966
14-Isocyano-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene
CID 164723291
9-(Cyclopentylmethyl)-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene
CID 166053137
7-(2-Isocyano-2-methylpropyl)-3,19-dimethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene
CID 166053164

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene?
The IUPAC name of 9-fluoro-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene (CID 166053208) is 9-fluoro-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene.
What is the SMILES notation for 9-fluoro-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene?
The canonical SMILES for 9-fluoro-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene is Cc1ccc2cccc3c2c1-c1c(c(F)c2ccsc2[n+]1C)O3.
What is the InChIKey of 9-fluoro-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene?
The InChIKey is QXNHKTKQFMNZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FNOS/c1-10-6-7-11-4-3-5-13-15(11)14(10)17-18(22-13)16(20)12-8-9-23-19(12)21(17)2/h3-9H,1-2H3/q+1.
What are the key properties of 9-fluoro-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene?
9-fluoro-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene has a molecular weight of 322.38 g/mol, XLogP of 5.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-3,19-dimethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene is sourced from PubChem (CID 166053208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).