9-fluoro-11,14-dimethyl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene

C21H14FN2O+ — CID 170684362

IUPAC9-fluoro-11,14-dimethyl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene
SMILESCc1cc(F)c2c3ccccc3n3c4coc5cc[n+](C)c(c1c23)c54
InChIInChI=1S/C21H14FN2O/c1-11-9-13(22)18-12-5-3-4-6-14(12)24-15-10-25-16-7-8-23(2)20(19(15)16)17(11)21(18)24/h3-10H,1-2H3/q+1
InChIKeyHAMZIRKPQQJTCJ-UHFFFAOYSA-N
MW329.35 g/mol
LogP4.85
Rot. Bonds

About 9-fluoro-11,14-dimethyl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene

9-fluoro-11,14-dimethyl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene (PubChem CID 170684362) has the molecular formula C21H14FN2O+ and a molecular weight of 329.35 g/mol. Its IUPAC name is 9-fluoro-11,14-dimethyl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene.

Molecular Properties

Compound Name9-fluoro-11,14-dimethyl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene
PubChem CID170684362
Molecular FormulaC21H14FN2O+
Molecular Weight329.35 g/mol
Exact Mass329.11
IUPAC Name9-fluoro-11,14-dimethyl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene
SMILESCc1cc(F)c2c3ccccc3n3c4coc5cc[n+](C)c(c1c23)c54
InChIInChI=1S/C21H14FN2O/c1-11-9-13(22)18-12-5-3-4-6-14(12)24-15-10-25-16-7-8-23(2)20(19(15)16)17(11)21(18)24/h3-10H,1-2H3/q+1
InChIKeyHAMZIRKPQQJTCJ-UHFFFAOYSA-N
XLogP4.85
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-fluoro-11,14-dimethyl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene with MolForge

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Related Compounds

9-fluoro-11,14-dimethyl-19-propan-2-yl-18-thia-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene
CID 170684641
19-(4,4-dimethylcyclohexyl)-9-fluoro-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8,10,12(22),13,15,17,19,21(23)-undecaene
CID 170684586
9-fluoro-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8,10,12(22),13,15,17,19,21(23)-undecaene
CID 170684870
9-fluoro-24-methoxy-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene
CID 170232444
9,14,17-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170231754
15,18,23-trimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2,4,6,8(26),9,11,13,15,17,19,21(27),22,24-tridecaene
CID 166029721
(9-fluoro-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8,10,12(22),13,15,17,19,21(23)-undecaen-19-yl)-trimethylgermane
CID 166030200
11,14-dimethyl-19-propan-2-yl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,13,15,17(22),19-decaene
CID 170684387
11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-19-thiol
CID 170684585
12,15-dimethyl-4-oxa-1-aza-12-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene
CID 170685359
11,14-dimethyl-15-oxa-1-aza-11-azoniahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,13,16,18,20(22)-decaene
CID 166030337
3,5,6,9-tetramethyl-14-phenyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene
CID 170230857

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-11,14-dimethyl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene?
The IUPAC name of 9-fluoro-11,14-dimethyl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene (CID 170684362) is 9-fluoro-11,14-dimethyl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene.
What is the SMILES notation for 9-fluoro-11,14-dimethyl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene?
The canonical SMILES for 9-fluoro-11,14-dimethyl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene is Cc1cc(F)c2c3ccccc3n3c4coc5cc[n+](C)c(c1c23)c54.
What is the InChIKey of 9-fluoro-11,14-dimethyl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene?
The InChIKey is HAMZIRKPQQJTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN2O/c1-11-9-13(22)18-12-5-3-4-6-14(12)24-15-10-25-16-7-8-23(2)20(19(15)16)17(11)21(18)24/h3-10H,1-2H3/q+1.
What are the key properties of 9-fluoro-11,14-dimethyl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene?
9-fluoro-11,14-dimethyl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene has a molecular weight of 329.35 g/mol, XLogP of 4.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-11,14-dimethyl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene is sourced from PubChem (CID 170684362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).