6-(2,4-difluoro-3-methoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide

C20H19F2N5O3S — CID 177377219

IUPAC6-(2,4-difluoro-3-methoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
SMILESCOc1c(F)ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)c1F
InChIInChI=1S/C20H19F2N5O3S/c1-30-18-16(21)7-6-14(17(18)22)15-11-24-20-26-12-4-2-5-13(10-12)31(28,29)25-9-3-8-23-19(15)27-20/h2,4-7,10-11,25H,3,8-9H2,1H3,(H2,23,24,26,27)
InChIKeyKYQAMWKZYANUDF-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.27
Rot. Bonds2

About 6-(2,4-difluoro-3-methoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide

6-(2,4-difluoro-3-methoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide (PubChem CID 177377219) has the molecular formula C20H19F2N5O3S and a molecular weight of 447.47 g/mol. Its IUPAC name is 6-(2,4-difluoro-3-methoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide.

Molecular Properties

Compound Name6-(2,4-difluoro-3-methoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
PubChem CID177377219
Molecular FormulaC20H19F2N5O3S
Molecular Weight447.47 g/mol
Exact Mass447.12
IUPAC Name6-(2,4-difluoro-3-methoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
SMILESCOc1c(F)ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)c1F
InChIInChI=1S/C20H19F2N5O3S/c1-30-18-16(21)7-6-14(17(18)22)15-11-24-20-26-12-4-2-5-13(10-12)31(28,29)25-9-3-8-23-19(15)27-20/h2,4-7,10-11,25H,3,8-9H2,1H3,(H2,23,24,26,27)
InChIKeyKYQAMWKZYANUDF-UHFFFAOYSA-N
XLogP3.27
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-(2,4-difluoro-3-methoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluoro-3-methoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide?
The IUPAC name of 6-(2,4-difluoro-3-methoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide (CID 177377219) is 6-(2,4-difluoro-3-methoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide.
What is the SMILES notation for 6-(2,4-difluoro-3-methoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide?
The canonical SMILES for 6-(2,4-difluoro-3-methoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide is COc1c(F)ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)c1F.
What is the InChIKey of 6-(2,4-difluoro-3-methoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide?
The InChIKey is KYQAMWKZYANUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O3S/c1-30-18-16(21)7-6-14(17(18)22)15-11-24-20-26-12-4-2-5-13(10-12)31(28,29)25-9-3-8-23-19(15)27-20/h2,4-7,10-11,25H,3,8-9H2,1H3,(H2,23,24,26,27).
What are the key properties of 6-(2,4-difluoro-3-methoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide?
6-(2,4-difluoro-3-methoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide has a molecular weight of 447.47 g/mol, XLogP of 3.27, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluoro-3-methoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide is sourced from PubChem (CID 177377219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).