9-fluoro-3,19-dimethyl-7,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene

C19H13FNO2+ — CID 166053733

IUPAC9-fluoro-3,19-dimethyl-7,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene
SMILESCc1ccc2cccc3c2c1-c1c(c(F)c2occc2[n+]1C)O3
InChIInChI=1S/C19H13FNO2/c1-10-6-7-11-4-3-5-13-15(11)14(10)17-19(23-13)16(20)18-12(21(17)2)8-9-22-18/h3-9H,1-2H3/q+1
InChIKeyUJYHTSKULRFJGM-UHFFFAOYSA-N
MW306.32 g/mol
LogP4.63
Rot. Bonds

About 9-fluoro-3,19-dimethyl-7,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene

9-fluoro-3,19-dimethyl-7,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene (PubChem CID 166053733) has the molecular formula C19H13FNO2+ and a molecular weight of 306.32 g/mol. Its IUPAC name is 9-fluoro-3,19-dimethyl-7,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene.

Molecular Properties

Compound Name9-fluoro-3,19-dimethyl-7,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene
PubChem CID166053733
Molecular FormulaC19H13FNO2+
Molecular Weight306.32 g/mol
Exact Mass306.09
IUPAC Name9-fluoro-3,19-dimethyl-7,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene
SMILESCc1ccc2cccc3c2c1-c1c(c(F)c2occc2[n+]1C)O3
InChIInChI=1S/C19H13FNO2/c1-10-6-7-11-4-3-5-13-15(11)14(10)17-19(23-13)16(20)18-12(21(17)2)8-9-22-18/h3-9H,1-2H3/q+1
InChIKeyUJYHTSKULRFJGM-UHFFFAOYSA-N
XLogP4.63
TPSA26.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 54.63
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-7,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(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-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166054751
N,N,3,20-tetramethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-10-amine
CID 166053366
3,20-dimethyl-10-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166054333
7-fluoro-3,20-dimethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene
CID 166053652
14-(2,2-dimethylpropyl)-3,24-dimethyl-16-oxa-3-azoniahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(24),2,4(13),5,7,9,11,14,17,19,21(25),22-dodecaene
CID 166054023
9-(cyclopentylmethyl)-3,19-dimethyl-5,11-dioxa-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 166054181
3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 166053292
10-(cyclopentylmethyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053990
10-cyclopentyl-8-deuterio-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053271
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
6-tert-butyl-3,16-dimethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 166054205
3,16-dimethyl-6-(1,1,1-trifluoro-2-methylpropan-2-yl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 166054811

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-3,19-dimethyl-7,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene?
The IUPAC name of 9-fluoro-3,19-dimethyl-7,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene (CID 166053733) is 9-fluoro-3,19-dimethyl-7,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene.
What is the SMILES notation for 9-fluoro-3,19-dimethyl-7,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene?
The canonical SMILES for 9-fluoro-3,19-dimethyl-7,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene is Cc1ccc2cccc3c2c1-c1c(c(F)c2occc2[n+]1C)O3.
What is the InChIKey of 9-fluoro-3,19-dimethyl-7,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene?
The InChIKey is UJYHTSKULRFJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FNO2/c1-10-6-7-11-4-3-5-13-15(11)14(10)17-19(23-13)16(20)18-12(21(17)2)8-9-22-18/h3-9H,1-2H3/q+1.
What are the key properties of 9-fluoro-3,19-dimethyl-7,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene?
9-fluoro-3,19-dimethyl-7,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene has a molecular weight of 306.32 g/mol, XLogP of 4.63, 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-7,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene is sourced from PubChem (CID 166053733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).