14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl trifluoromethanesulfonate

C20H11F3N2O3S — CID 147802349

IUPAC14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c3ccccc3n3c4ccccc4nc3c2c1)C(F)(F)F
InChIInChI=1S/C20H11F3N2O3S/c21-20(22,23)29(26,27)28-12-9-10-13-14-5-1-3-7-17(14)25-18-8-4-2-6-16(18)24-19(25)15(13)11-12/h1-11H
InChIKeyHLTJHOSKODSZHY-UHFFFAOYSA-N
MW416.38 g/mol
LogP5.02
Rot. Bonds2

About 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl trifluoromethanesulfonate

14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl trifluoromethanesulfonate (PubChem CID 147802349) has the molecular formula C20H11F3N2O3S and a molecular weight of 416.38 g/mol. Its IUPAC name is 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl trifluoromethanesulfonate
PubChem CID147802349
Molecular FormulaC20H11F3N2O3S
Molecular Weight416.38 g/mol
Exact Mass416.04
IUPAC Name14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c3ccccc3n3c4ccccc4nc3c2c1)C(F)(F)F
InChIInChI=1S/C20H11F3N2O3S/c21-20(22,23)29(26,27)28-12-9-10-13-14-5-1-3-7-17(14)25-18-8-4-2-6-16(18)24-19(25)15(13)11-12/h1-11H
InChIKeyHLTJHOSKODSZHY-UHFFFAOYSA-N
XLogP5.02
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.38
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl trifluoromethanesulfonate?
The IUPAC name of 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl trifluoromethanesulfonate (CID 147802349) is 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl trifluoromethanesulfonate.
What is the SMILES notation for 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl trifluoromethanesulfonate?
The canonical SMILES for 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c3ccccc3n3c4ccccc4nc3c2c1)C(F)(F)F.
What is the InChIKey of 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl trifluoromethanesulfonate?
The InChIKey is HLTJHOSKODSZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N2O3S/c21-20(22,23)29(26,27)28-12-9-10-13-14-5-1-3-7-17(14)25-18-8-4-2-6-16(18)24-19(25)15(13)11-12/h1-11H.
What are the key properties of 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl trifluoromethanesulfonate?
14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl trifluoromethanesulfonate has a molecular weight of 416.38 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl trifluoromethanesulfonate is sourced from PubChem (CID 147802349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).