(5,12,13-trihydroxy-7,14-dioxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate

C17H12F4N2O9S — CID 143852318

IUPAC(5,12,13-trihydroxy-7,14-dioxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate
SMILESO=C1c2ccc3c4c(ccc(c24)C(O)N1O)C(=O)N(OS(=O)(=O)C(F)(F)C(F)(F)CO)C3O
InChIInChI=1S/C17H12F4N2O9S/c18-16(19,5-24)17(20,21)33(30,31)32-23-14(27)8-3-1-6-10-7(13(26)22(29)12(6)25)2-4-9(11(8)10)15(23)28/h1-4,12,15,24-25,28-29H,5H2
InChIKeyYKSCARCRQMIPCC-UHFFFAOYSA-N
MW496.35 g/mol
LogP0.60
Rot. Bonds5

About (5,12,13-trihydroxy-7,14-dioxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate

(5,12,13-trihydroxy-7,14-dioxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate (PubChem CID 143852318) has the molecular formula C17H12F4N2O9S and a molecular weight of 496.35 g/mol. Its IUPAC name is (5,12,13-trihydroxy-7,14-dioxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name(5,12,13-trihydroxy-7,14-dioxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate
PubChem CID143852318
Molecular FormulaC17H12F4N2O9S
Molecular Weight496.35 g/mol
Exact Mass496.02
IUPAC Name(5,12,13-trihydroxy-7,14-dioxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate
SMILESO=C1c2ccc3c4c(ccc(c24)C(O)N1O)C(=O)N(OS(=O)(=O)C(F)(F)C(F)(F)CO)C3O
InChIInChI=1S/C17H12F4N2O9S/c18-16(19,5-24)17(20,21)33(30,31)32-23-14(27)8-3-1-6-10-7(13(26)22(29)12(6)25)2-4-9(11(8)10)15(23)28/h1-4,12,15,24-25,28-29H,5H2
InChIKeyYKSCARCRQMIPCC-UHFFFAOYSA-N
XLogP0.60
TPSA164.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.35
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5,12,13-trihydroxy-7,14-dioxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(13-Hydroxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate
CID 58282177
(1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 91178784
2-(4-fluorophenyl)sulfonyl-1-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 121331870
[1-hydroxy-3-oxo-6-(2-phenylethynyl)-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 126641500
[(1R)-6-(3-butoxyprop-1-ynyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 130235503
(5-butyl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate
CID 134188464
[1-hydroxy-8-(2-methylpropyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 134188543
[9-(2-ethylhexyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 134188642
(1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 2,3,5,6-tetrafluoro-4-(propylcarbamoyl)benzenesulfonate
CID 139473465
(7-butan-2-yl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 144635683
(1-hydroxy-8-oct-1-ynyl-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 145156631
(1-Hydroxy-1,4,7-trimethyl-3-oxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 146249134

Frequently Asked Questions

What is the IUPAC name of (5,12,13-trihydroxy-7,14-dioxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate?
The IUPAC name of (5,12,13-trihydroxy-7,14-dioxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate (CID 143852318) is (5,12,13-trihydroxy-7,14-dioxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate.
What is the SMILES notation for (5,12,13-trihydroxy-7,14-dioxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate?
The canonical SMILES for (5,12,13-trihydroxy-7,14-dioxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate is O=C1c2ccc3c4c(ccc(c24)C(O)N1O)C(=O)N(OS(=O)(=O)C(F)(F)C(F)(F)CO)C3O.
What is the InChIKey of (5,12,13-trihydroxy-7,14-dioxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate?
The InChIKey is YKSCARCRQMIPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O9S/c18-16(19,5-24)17(20,21)33(30,31)32-23-14(27)8-3-1-6-10-7(13(26)22(29)12(6)25)2-4-9(11(8)10)15(23)28/h1-4,12,15,24-25,28-29H,5H2.
What are the key properties of (5,12,13-trihydroxy-7,14-dioxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate?
(5,12,13-trihydroxy-7,14-dioxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate has a molecular weight of 496.35 g/mol, XLogP of 0.60, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5,12,13-trihydroxy-7,14-dioxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate is sourced from PubChem (CID 143852318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).