6,18-diethyl-12-(4-fluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene

C27H26FN2O+ — CID 154715790

IUPAC6,18-diethyl-12-(4-fluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene
SMILESCCN1CCc2cc3c(cc21)Oc1cc2c(cc1=C3c1ccc(F)cc1)CC[N+]=2CC
InChIInChI=1S/C27H26FN2O/c1-3-29-11-9-18-13-21-25(15-23(18)29)31-26-16-24-19(10-12-30(24)4-2)14-22(26)27(21)17-5-7-20(28)8-6-17/h5-8,13-16H,3-4,9-12H2,1-2H3/q+1
InChIKeyFAHXXXFVFJDOKY-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.63
Rot. Bonds3

About 6,18-diethyl-12-(4-fluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene

6,18-diethyl-12-(4-fluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene (PubChem CID 154715790) has the molecular formula C27H26FN2O+ and a molecular weight of 413.52 g/mol. Its IUPAC name is 6,18-diethyl-12-(4-fluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene.

Molecular Properties

Compound Name6,18-diethyl-12-(4-fluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene
PubChem CID154715790
Molecular FormulaC27H26FN2O+
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name6,18-diethyl-12-(4-fluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene
SMILESCCN1CCc2cc3c(cc21)Oc1cc2c(cc1=C3c1ccc(F)cc1)CC[N+]=2CC
InChIInChI=1S/C27H26FN2O/c1-3-29-11-9-18-13-21-25(15-23(18)29)31-26-16-24-19(10-12-30(24)4-2)14-22(26)27(21)17-5-7-20(28)8-6-17/h5-8,13-16H,3-4,9-12H2,1-2H3/q+1
InChIKeyFAHXXXFVFJDOKY-UHFFFAOYSA-N
XLogP3.63
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,18-diethyl-12-(4-fluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene?
The IUPAC name of 6,18-diethyl-12-(4-fluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene (CID 154715790) is 6,18-diethyl-12-(4-fluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene.
What is the SMILES notation for 6,18-diethyl-12-(4-fluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene?
The canonical SMILES for 6,18-diethyl-12-(4-fluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene is CCN1CCc2cc3c(cc21)Oc1cc2c(cc1=C3c1ccc(F)cc1)CC[N+]=2CC.
What is the InChIKey of 6,18-diethyl-12-(4-fluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene?
The InChIKey is FAHXXXFVFJDOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN2O/c1-3-29-11-9-18-13-21-25(15-23(18)29)31-26-16-24-19(10-12-30(24)4-2)14-22(26)27(21)17-5-7-20(28)8-6-17/h5-8,13-16H,3-4,9-12H2,1-2H3/q+1.
What are the key properties of 6,18-diethyl-12-(4-fluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene?
6,18-diethyl-12-(4-fluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene has a molecular weight of 413.52 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,18-diethyl-12-(4-fluorophenyl)-2-oxa-18-aza-6-azoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaene is sourced from PubChem (CID 154715790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).