6-(4-fluoro-3-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-ol

C20H20FN5O4S — CID 177377221

IUPAC6-(4-fluoro-3-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-ol
SMILESCOc1cc(-c2cnc3nc2NCCCNS(=O)(=O)c2cc(ccc2O)N3)ccc1F
InChIInChI=1S/C20H20FN5O4S/c1-30-17-9-12(3-5-15(17)21)14-11-23-20-25-13-4-6-16(27)18(10-13)31(28,29)24-8-2-7-22-19(14)26-20/h3-6,9-11,24,27H,2,7-8H2,1H3,(H2,22,23,25,26)
InChIKeyPDGGJEIANSHNLJ-UHFFFAOYSA-N
MW445.48 g/mol
LogP2.83
Rot. Bonds2

About 6-(4-fluoro-3-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-ol

6-(4-fluoro-3-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-ol (PubChem CID 177377221) has the molecular formula C20H20FN5O4S and a molecular weight of 445.48 g/mol. Its IUPAC name is 6-(4-fluoro-3-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-ol.

Molecular Properties

Compound Name6-(4-fluoro-3-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-ol
PubChem CID177377221
Molecular FormulaC20H20FN5O4S
Molecular Weight445.48 g/mol
Exact Mass445.12
IUPAC Name6-(4-fluoro-3-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-ol
SMILESCOc1cc(-c2cnc3nc2NCCCNS(=O)(=O)c2cc(ccc2O)N3)ccc1F
InChIInChI=1S/C20H20FN5O4S/c1-30-17-9-12(3-5-15(17)21)14-11-23-20-25-13-4-6-16(27)18(10-13)31(28,29)24-8-2-7-22-19(14)26-20/h3-6,9-11,24,27H,2,7-8H2,1H3,(H2,22,23,25,26)
InChIKeyPDGGJEIANSHNLJ-UHFFFAOYSA-N
XLogP2.83
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-(4-fluoro-3-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-3-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-ol?
The IUPAC name of 6-(4-fluoro-3-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-ol (CID 177377221) is 6-(4-fluoro-3-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-ol.
What is the SMILES notation for 6-(4-fluoro-3-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-ol?
The canonical SMILES for 6-(4-fluoro-3-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-ol is COc1cc(-c2cnc3nc2NCCCNS(=O)(=O)c2cc(ccc2O)N3)ccc1F.
What is the InChIKey of 6-(4-fluoro-3-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-ol?
The InChIKey is PDGGJEIANSHNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O4S/c1-30-17-9-12(3-5-15(17)21)14-11-23-20-25-13-4-6-16(27)18(10-13)31(28,29)24-8-2-7-22-19(14)26-20/h3-6,9-11,24,27H,2,7-8H2,1H3,(H2,22,23,25,26).
What are the key properties of 6-(4-fluoro-3-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-ol?
6-(4-fluoro-3-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-ol has a molecular weight of 445.48 g/mol, XLogP of 2.83, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-3-methoxyphenyl)-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-ol is sourced from PubChem (CID 177377221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).