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

C20H14FN2O+ — CID 166053652

IUPAC7-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
SMILESCc1ccc2cccc3c2c1-c1c(nc2cc(F)ccc2[n+]1C)O3
InChIInChI=1S/C20H14FN2O/c1-11-6-7-12-4-3-5-16-18(12)17(11)19-20(24-16)22-14-10-13(21)8-9-15(14)23(19)2/h3-10H,1-2H3/q+1
InChIKeyGBJHCFGJJCILCA-UHFFFAOYSA-N
MW317.34 g/mol
LogP4.43
Rot. Bonds

About 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

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 (PubChem CID 166053652) has the molecular formula C20H14FN2O+ and a molecular weight of 317.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID166053652
Molecular FormulaC20H14FN2O+
Molecular Weight317.34 g/mol
Exact Mass317.11
IUPAC Name7-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
SMILESCc1ccc2cccc3c2c1-c1c(nc2cc(F)ccc2[n+]1C)O3
InChIInChI=1S/C20H14FN2O/c1-11-6-7-12-4-3-5-16-18(12)17(11)19-20(24-16)22-14-10-13(21)8-9-15(14)23(19)2/h3-10H,1-2H3/q+1
InChIKeyGBJHCFGJJCILCA-UHFFFAOYSA-N
XLogP4.43
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 54.43
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

(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-decaen-7-yl)-dimethyl-phenylsilane
CID 166053769
7-(isocyanomethyl)-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 166053259
7-fluoro-3,15,19,20-tetramethyl-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 166053457
3,19,20-trimethyl-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-7-carbonitrile
CID 166054163
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
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
7-(isocyanomethyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 166053831
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-(2,2-dimethylpropyl)-3,15,19,20-tetramethyl-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 166053304
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
8-carbazol-9-yl-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 171458885

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2cccc3c2c1-c1c(nc2cc(F)ccc2[n+]1C)O3.
What is the InChIKey of 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?
The InChIKey is GBJHCFGJJCILCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN2O/c1-11-6-7-12-4-3-5-16-18(12)17(11)19-20(24-16)22-14-10-13(21)8-9-15(14)23(19)2/h3-10H,1-2H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 317.34 g/mol, XLogP of 4.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166053652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).