9-fluoro-3,5,19-trimethyl-11-oxa-3-aza-5-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene

C20H16FN2O+ — CID 166053783

IUPAC9-fluoro-3,5,19-trimethyl-11-oxa-3-aza-5-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene
SMILESCc1ccc2cccc3oc4c(F)c5cc[n+](C)c5n(C)c4c1c23
InChIInChI=1S/C20H16FN2O/c1-11-7-8-12-5-4-6-14-16(12)15(11)18-19(24-14)17(21)13-9-10-22(2)20(13)23(18)3/h4-10H,1-3H3/q+1
InChIKeyUCRYQTLGBQSYBT-UHFFFAOYSA-N
MW319.36 g/mol
LogP4.50
Rot. Bonds

About 9-fluoro-3,5,19-trimethyl-11-oxa-3-aza-5-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene

9-fluoro-3,5,19-trimethyl-11-oxa-3-aza-5-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene (PubChem CID 166053783) has the molecular formula C20H16FN2O+ and a molecular weight of 319.36 g/mol. Its IUPAC name is 9-fluoro-3,5,19-trimethyl-11-oxa-3-aza-5-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene.

Molecular Properties

Compound Name9-fluoro-3,5,19-trimethyl-11-oxa-3-aza-5-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene
PubChem CID166053783
Molecular FormulaC20H16FN2O+
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name9-fluoro-3,5,19-trimethyl-11-oxa-3-aza-5-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene
SMILESCc1ccc2cccc3oc4c(F)c5cc[n+](C)c5n(C)c4c1c23
InChIInChI=1S/C20H16FN2O/c1-11-7-8-12-5-4-6-14-16(12)15(11)18-19(24-14)17(21)13-9-10-22(2)20(13)23(18)3/h4-10H,1-3H3/q+1
InChIKeyUCRYQTLGBQSYBT-UHFFFAOYSA-N
XLogP4.50
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 9-fluoro-3,5,19-trimethyl-11-oxa-3-aza-5-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene with MolForge

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Related Compounds

3-fluoro-11,14-dimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene
CID 170684261
18,21-dimethyl-12-oxa-24-aza-21-azoniahexacyclo[11.11.0.02,11.03,8.014,19.020,24]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 176752971
9-(2-isocyano-2-methylpropyl)-3,7,18,19-tetramethyl-11-oxa-3-aza-7-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene
CID 166053642
3-(2-isocyanopropan-2-yl)-11,14-dimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene
CID 170684967
21,24-dimethyl-14-oxa-18-aza-21-azoniaheptacyclo[15.11.0.03,15.04,13.07,12.018,22.023,28]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene
CID 176752937
11,14-dimethyl-3-(2-methylpropyl)-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene
CID 170685105
15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-ylboronic acid
CID 171405013
1,10-dimethylimidazo[2,1-a]isoquinolin-1-ium
CID 90684791
1,4,5,8,9-pentamethylcarbazole
CID 617026
2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium
CID 140827868
8,11-dimethyl-2-aza-8-azoniapentacyclo[8.7.1.12,5.014,18.09,19]nonadeca-1(17),3,5(19),6,8,10,12,14(18),15-nonaene
CID 166030155
6,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene
CID 170685466

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-3,5,19-trimethyl-11-oxa-3-aza-5-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene?
The IUPAC name of 9-fluoro-3,5,19-trimethyl-11-oxa-3-aza-5-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene (CID 166053783) is 9-fluoro-3,5,19-trimethyl-11-oxa-3-aza-5-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene.
What is the SMILES notation for 9-fluoro-3,5,19-trimethyl-11-oxa-3-aza-5-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene?
The canonical SMILES for 9-fluoro-3,5,19-trimethyl-11-oxa-3-aza-5-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene is Cc1ccc2cccc3oc4c(F)c5cc[n+](C)c5n(C)c4c1c23.
What is the InChIKey of 9-fluoro-3,5,19-trimethyl-11-oxa-3-aza-5-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene?
The InChIKey is UCRYQTLGBQSYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN2O/c1-11-7-8-12-5-4-6-14-16(12)15(11)18-19(24-14)17(21)13-9-10-22(2)20(13)23(18)3/h4-10H,1-3H3/q+1.
What are the key properties of 9-fluoro-3,5,19-trimethyl-11-oxa-3-aza-5-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene?
9-fluoro-3,5,19-trimethyl-11-oxa-3-aza-5-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene has a molecular weight of 319.36 g/mol, XLogP of 4.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-3,5,19-trimethyl-11-oxa-3-aza-5-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene is sourced from PubChem (CID 166053783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).