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

C21H17FNOS+ — CID 166053667

IUPAC7-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
SMILESCc1cc2c3c(c(C)c(C)cc3c1)-c1c(c3cc(F)sc3c[n+]1C)O2
InChIInChI=1S/C21H17FNOS/c1-10-5-13-7-11(2)12(3)18-19(13)15(6-10)24-21-14-8-17(22)25-16(14)9-23(4)20(18)21/h5-9H,1-4H3/q+1
InChIKeyYAYJRKIJCCGLQX-UHFFFAOYSA-N
MW350.44 g/mol
LogP5.72
Rot. Bonds

About 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

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 (PubChem CID 166053667) has the molecular formula C21H17FNOS+ and a molecular weight of 350.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID166053667
Molecular FormulaC21H17FNOS+
Molecular Weight350.44 g/mol
Exact Mass350.10
IUPAC Name7-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
SMILESCc1cc2c3c(c(C)c(C)cc3c1)-c1c(c3cc(F)sc3c[n+]1C)O2
InChIInChI=1S/C21H17FNOS/c1-10-5-13-7-11(2)12(3)18-19(13)15(6-10)24-21-14-8-17(22)25-16(14)9-23(4)20(18)21/h5-9H,1-4H3/q+1
InChIKeyYAYJRKIJCCGLQX-UHFFFAOYSA-N
XLogP5.72
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.44
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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3,19,20-Trimethyl-7-(trifluoromethyl)-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2c3c(c(C)c(C)cc3c1)-c1c(c3cc(F)sc3c[n+]1C)O2.
What is the InChIKey of 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?
The InChIKey is YAYJRKIJCCGLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FNOS/c1-10-5-13-7-11(2)12(3)18-19(13)15(6-10)24-21-14-8-17(22)25-16(14)9-23(4)20(18)21/h5-9H,1-4H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 350.44 g/mol, XLogP of 5.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166053667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).