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

C19H13FNOS+ — CID 166053230

IUPAC10-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
SMILESCc1ccc2scc3c2c1-c1c(c(F)c2ccccc2[n+]1C)O3
InChIInChI=1S/C19H13FNOS/c1-10-7-8-14-16-13(9-23-14)22-19-17(20)11-5-3-4-6-12(11)21(2)18(19)15(10)16/h3-9H,1-2H3/q+1
InChIKeyVOPWZGIZZGCABB-UHFFFAOYSA-N
MW322.38 g/mol
LogP5.10
Rot. Bonds

About 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

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 (PubChem CID 166053230) has the molecular formula C19H13FNOS+ and a molecular weight of 322.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-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
PubChem CID166053230
Molecular FormulaC19H13FNOS+
Molecular Weight322.38 g/mol
Exact Mass322.07
IUPAC Name10-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
SMILESCc1ccc2scc3c2c1-c1c(c(F)c2ccccc2[n+]1C)O3
InChIInChI=1S/C19H13FNOS/c1-10-7-8-14-16-13(9-23-14)22-19-17(20)11-5-3-4-6-12(11)21(2)18(19)15(10)16/h3-9H,1-2H3/q+1
InChIKeyVOPWZGIZZGCABB-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': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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
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
3,15-Dimethyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-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 166053964
3,19-Dimethyl-10-(3,3,3-trifluoro-2,2-dimethylpropyl)-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 166054377
6-(1-Benzothiophen-3-yl)-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]quinoline
CID 23156583
10-(14-Phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-11-yl)phenoxazine
CID 138513299
10-[2-(14-Phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-11-yl)phenyl]phenoxazine
CID 138513300
10-[3-(14-Phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-11-yl)phenyl]phenoxazine
CID 138513302
10-[4-(14-Phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-11-yl)phenyl]phenoxazine
CID 138513303
10-Phenyl-3-(14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaen-11-yl)phenoxazine
CID 138513475
10-[4-(7-Phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaen-5-yl)phenyl]phenoxazine
CID 154600876

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2scc3c2c1-c1c(c(F)c2ccccc2[n+]1C)O3.
What is the InChIKey of 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?
The InChIKey is VOPWZGIZZGCABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FNOS/c1-10-7-8-14-16-13(9-23-14)22-19-17(20)11-5-3-4-6-12(11)21(2)18(19)15(10)16/h3-9H,1-2H3/q+1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 166053230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).