(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-10-yl) trifluoromethanesulfonate

C20H10F3NO4S — CID 147570351

IUPAC(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-10-yl) trifluoromethanesulfonate
SMILESO=c1c2ccccc2c2cc(OS(=O)(=O)C(F)(F)F)cc3c4ccccc4n1c23
InChIInChI=1S/C20H10F3NO4S/c21-20(22,23)29(26,27)28-11-9-15-12-5-1-2-7-14(12)19(25)24-17-8-4-3-6-13(17)16(10-11)18(15)24/h1-10H
InChIKeyFUJVWJVDMGSVSY-UHFFFAOYSA-N
MW417.36 g/mol
LogP4.43
Rot. Bonds2

About (19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-10-yl) trifluoromethanesulfonate

(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-10-yl) trifluoromethanesulfonate (PubChem CID 147570351) has the molecular formula C20H10F3NO4S and a molecular weight of 417.36 g/mol. Its IUPAC name is (19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-10-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-10-yl) trifluoromethanesulfonate
PubChem CID147570351
Molecular FormulaC20H10F3NO4S
Molecular Weight417.36 g/mol
Exact Mass417.03
IUPAC Name(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-10-yl) trifluoromethanesulfonate
SMILESO=c1c2ccccc2c2cc(OS(=O)(=O)C(F)(F)F)cc3c4ccccc4n1c23
InChIInChI=1S/C20H10F3NO4S/c21-20(22,23)29(26,27)28-11-9-15-12-5-1-2-7-14(12)19(25)24-17-8-4-3-6-13(17)16(10-11)18(15)24/h1-10H
InChIKeyFUJVWJVDMGSVSY-UHFFFAOYSA-N
XLogP4.43
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 54.43
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'}

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Related Compounds

(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl) trifluoromethanesulfonate
CID 87410305
10,15-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13(18),14,16-nonaen-19-one
CID 146620445
10-(3-triphenylen-2-ylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
CID 142451987
(1-fluoro-2-oxoquinolin-4-yl) trifluoromethanesulfonate
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CID 146639154
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
(7-phenyltriphenylen-2-yl) trifluoromethanesulfonate
CID 88923382
(3-methyl-4-oxophthalazin-1-yl) trifluoromethanesulfonate
CID 168756713
(10-chloroanthracen-9-yl) trifluoromethanesulfonate
CID 118536165
[9-(trifluoromethylsulfonyloxy)carbazol-4-yl] trifluoromethanesulfonate
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Frequently Asked Questions

What is the IUPAC name of (19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-10-yl) trifluoromethanesulfonate?
The IUPAC name of (19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-10-yl) trifluoromethanesulfonate (CID 147570351) is (19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-10-yl) trifluoromethanesulfonate.
What is the SMILES notation for (19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-10-yl) trifluoromethanesulfonate?
The canonical SMILES for (19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-10-yl) trifluoromethanesulfonate is O=c1c2ccccc2c2cc(OS(=O)(=O)C(F)(F)F)cc3c4ccccc4n1c23.
What is the InChIKey of (19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-10-yl) trifluoromethanesulfonate?
The InChIKey is FUJVWJVDMGSVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F3NO4S/c21-20(22,23)29(26,27)28-11-9-15-12-5-1-2-7-14(12)19(25)24-17-8-4-3-6-13(17)16(10-11)18(15)24/h1-10H.
What are the key properties of (19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-10-yl) trifluoromethanesulfonate?
(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-10-yl) trifluoromethanesulfonate has a molecular weight of 417.36 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-10-yl) trifluoromethanesulfonate is sourced from PubChem (CID 147570351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).