15-(2,2-dimethylpropyl)-8-fluoro-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

C27H27FNO+ — CID 166054026

IUPAC15-(2,2-dimethylpropyl)-8-fluoro-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
SMILESCc1cc2cc(CC(C)(C)C)cc3c2c(c1C)-c1c(c2cc(F)ccc2c[n+]1C)O3
InChIInChI=1S/C27H27FNO/c1-15-9-19-10-17(13-27(3,4)5)11-22-24(19)23(16(15)2)25-26(30-22)21-12-20(28)8-7-18(21)14-29(25)6/h7-12,14H,13H2,1-6H3/q+1
InChIKeyXFAUTXFHUYGDDZ-UHFFFAOYSA-N
MW400.52 g/mol
LogP6.93
Rot. Bonds1

About 15-(2,2-dimethylpropyl)-8-fluoro-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

15-(2,2-dimethylpropyl)-8-fluoro-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (PubChem CID 166054026) has the molecular formula C27H27FNO+ and a molecular weight of 400.52 g/mol. Its IUPAC name is 15-(2,2-dimethylpropyl)-8-fluoro-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

Molecular Properties

Compound Name15-(2,2-dimethylpropyl)-8-fluoro-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
PubChem CID166054026
Molecular FormulaC27H27FNO+
Molecular Weight400.52 g/mol
Exact Mass400.21
IUPAC Name15-(2,2-dimethylpropyl)-8-fluoro-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
SMILESCc1cc2cc(CC(C)(C)C)cc3c2c(c1C)-c1c(c2cc(F)ccc2c[n+]1C)O3
InChIInChI=1S/C27H27FNO/c1-15-9-19-10-17(13-27(3,4)5)11-22-24(19)23(16(15)2)25-26(30-22)21-12-20(28)8-7-18(21)14-29(25)6/h7-12,14H,13H2,1-6H3/q+1
InChIKeyXFAUTXFHUYGDDZ-UHFFFAOYSA-N
XLogP6.93
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 15-(2,2-dimethylpropyl)-8-fluoro-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(2,2-dimethylpropyl)-8-fluoro-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The IUPAC name of 15-(2,2-dimethylpropyl)-8-fluoro-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (CID 166054026) is 15-(2,2-dimethylpropyl)-8-fluoro-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.
What is the SMILES notation for 15-(2,2-dimethylpropyl)-8-fluoro-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The canonical SMILES for 15-(2,2-dimethylpropyl)-8-fluoro-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is Cc1cc2cc(CC(C)(C)C)cc3c2c(c1C)-c1c(c2cc(F)ccc2c[n+]1C)O3.
What is the InChIKey of 15-(2,2-dimethylpropyl)-8-fluoro-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The InChIKey is XFAUTXFHUYGDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FNO/c1-15-9-19-10-17(13-27(3,4)5)11-22-24(19)23(16(15)2)25-26(30-22)21-12-20(28)8-7-18(21)14-29(25)6/h7-12,14H,13H2,1-6H3/q+1.
What are the key properties of 15-(2,2-dimethylpropyl)-8-fluoro-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
15-(2,2-dimethylpropyl)-8-fluoro-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene has a molecular weight of 400.52 g/mol, XLogP of 6.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(2,2-dimethylpropyl)-8-fluoro-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is sourced from PubChem (CID 166054026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).