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

C21H17FNOS+ — CID 166054020

IUPAC7-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
SMILESCc1cc2c3c(c(C)c(C)cc3c1)-c1c(c3sc(F)cc3c[n+]1C)O2
InChIInChI=1S/C21H17FNOS/c1-10-5-13-7-11(2)12(3)17-18(13)15(6-10)24-20-19(17)23(4)9-14-8-16(22)25-21(14)20/h5-9H,1-4H3/q+1
InChIKeyFCXPWHMMRWTPOQ-UHFFFAOYSA-N
MW350.44 g/mol
LogP5.72
Rot. Bonds

About 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

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 (PubChem CID 166054020) 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-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.

Molecular Properties

Compound Name7-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
PubChem CID166054020
Molecular FormulaC21H17FNOS+
Molecular Weight350.44 g/mol
Exact Mass350.10
IUPAC Name7-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
SMILESCc1cc2c3c(c(C)c(C)cc3c1)-c1c(c3sc(F)cc3c[n+]1C)O2
InChIInChI=1S/C21H17FNOS/c1-10-5-13-7-11(2)12(3)17-18(13)15(6-10)24-20-19(17)23(4)9-14-8-16(22)25-21(14)20/h5-9H,1-4H3/q+1
InChIKeyFCXPWHMMRWTPOQ-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-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 with MolForge

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Related Compounds

7-[4-Fluoro-2-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-6-phenyl-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine
CID 169134114
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
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
CID 166053139
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
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
8-Fluoro-3,19,20-trimethyl-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
CID 166053291
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
6-Fluoro-3,15,16-trimethyl-11-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 166053592
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
11-(2,2-Dimethylpropyl)-6-fluoro-3,15,16-trimethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 166053671

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2c3c(c(C)c(C)cc3c1)-c1c(c3sc(F)cc3c[n+]1C)O2.
What is the InChIKey of 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?
The InChIKey is FCXPWHMMRWTPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FNOS/c1-10-5-13-7-11(2)12(3)17-18(13)15(6-10)24-20-19(17)23(4)9-14-8-16(22)25-21(14)20/h5-9H,1-4H3/q+1.
What are the key properties of 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?
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 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-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 is sourced from PubChem (CID 166054020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).