(3,5-difluorophenyl) (11,12-dimethyl-2,4-dioxo-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14),10-pentaen-3-yl) sulfate

C21H15F2NO6S — CID 172563373

IUPAC(3,5-difluorophenyl) (11,12-dimethyl-2,4-dioxo-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14),10-pentaen-3-yl) sulfate
SMILESCC1=Cc2cccc3c2C(=CC1C)C(=O)N(OS(=O)(=O)Oc1cc(F)cc(F)c1)C3=O
InChIInChI=1S/C21H15F2NO6S/c1-11-6-13-4-3-5-17-19(13)18(7-12(11)2)21(26)24(20(17)25)30-31(27,28)29-16-9-14(22)8-15(23)10-16/h3-10,12H,1-2H3
InChIKeyPTHDBLPLEWHCII-UHFFFAOYSA-N
MW447.42 g/mol
LogP3.64
Rot. Bonds4

About (3,5-difluorophenyl) (11,12-dimethyl-2,4-dioxo-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14),10-pentaen-3-yl) sulfate

(3,5-difluorophenyl) (11,12-dimethyl-2,4-dioxo-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14),10-pentaen-3-yl) sulfate (PubChem CID 172563373) has the molecular formula C21H15F2NO6S and a molecular weight of 447.42 g/mol. Its IUPAC name is (3,5-difluorophenyl) (11,12-dimethyl-2,4-dioxo-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14),10-pentaen-3-yl) sulfate.

Molecular Properties

Compound Name(3,5-difluorophenyl) (11,12-dimethyl-2,4-dioxo-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14),10-pentaen-3-yl) sulfate
PubChem CID172563373
Molecular FormulaC21H15F2NO6S
Molecular Weight447.42 g/mol
Exact Mass447.06
IUPAC Name(3,5-difluorophenyl) (11,12-dimethyl-2,4-dioxo-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14),10-pentaen-3-yl) sulfate
SMILESCC1=Cc2cccc3c2C(=CC1C)C(=O)N(OS(=O)(=O)Oc1cc(F)cc(F)c1)C3=O
InChIInChI=1S/C21H15F2NO6S/c1-11-6-13-4-3-5-17-19(13)18(7-12(11)2)21(26)24(20(17)25)30-31(27,28)29-16-9-14(22)8-15(23)10-16/h3-10,12H,1-2H3
InChIKeyPTHDBLPLEWHCII-UHFFFAOYSA-N
XLogP3.64
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3,5-difluorophenyl) (11,12-dimethyl-2,4-dioxo-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14),10-pentaen-3-yl) sulfate with MolForge

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Related Compounds

2-Hydroxy-7-(4-hydroxyphenyl)isoquinoline-1,3(2H,4H)-dione
CID 25180449
(2-Hydroxy-1,3-dioxobenzo[de]isoquinolin-5-yl) trifluoromethanesulfonate
CID 15896247
(1,3-Dioxobenzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite
CID 22947348
2-(2,3,4,5,6-Pentafluorophenyl)peroxysulfanyloxybenzo[de]isoquinoline-1,3-dione
CID 60108523
2-(2,4-Difluorophenoxy)-3,4-dihydroisoquinolin-1-one
CID 69364983
(1,3-Dioxo-5-trimethylsilyloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 142376884
2-(2,3,4,5,6-Pentafluorophenyl)peroxybenzo[de]isoquinoline-1,3-dione
CID 163865535
(1,3-Dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite
CID 22947350
2-Phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione
CID 59083527
2-Phenoxysulfanyloxybenzo[de]isoquinoline-1,3-dione
CID 172563365
(1,3-Dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate;ethane
CID 172563369
(1,3-Dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate
CID 172563370

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl) (11,12-dimethyl-2,4-dioxo-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14),10-pentaen-3-yl) sulfate?
The IUPAC name of (3,5-difluorophenyl) (11,12-dimethyl-2,4-dioxo-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14),10-pentaen-3-yl) sulfate (CID 172563373) is (3,5-difluorophenyl) (11,12-dimethyl-2,4-dioxo-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14),10-pentaen-3-yl) sulfate.
What is the SMILES notation for (3,5-difluorophenyl) (11,12-dimethyl-2,4-dioxo-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14),10-pentaen-3-yl) sulfate?
The canonical SMILES for (3,5-difluorophenyl) (11,12-dimethyl-2,4-dioxo-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14),10-pentaen-3-yl) sulfate is CC1=Cc2cccc3c2C(=CC1C)C(=O)N(OS(=O)(=O)Oc1cc(F)cc(F)c1)C3=O.
What is the InChIKey of (3,5-difluorophenyl) (11,12-dimethyl-2,4-dioxo-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14),10-pentaen-3-yl) sulfate?
The InChIKey is PTHDBLPLEWHCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NO6S/c1-11-6-13-4-3-5-17-19(13)18(7-12(11)2)21(26)24(20(17)25)30-31(27,28)29-16-9-14(22)8-15(23)10-16/h3-10,12H,1-2H3.
What are the key properties of (3,5-difluorophenyl) (11,12-dimethyl-2,4-dioxo-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14),10-pentaen-3-yl) sulfate?
(3,5-difluorophenyl) (11,12-dimethyl-2,4-dioxo-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14),10-pentaen-3-yl) sulfate has a molecular weight of 447.42 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl) (11,12-dimethyl-2,4-dioxo-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14),10-pentaen-3-yl) sulfate is sourced from PubChem (CID 172563373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).