6-(3-fluoro-4-methoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide

C21H22FN5O2S — CID 11992339

IUPAC6-(3-fluoro-4-methoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OC)c(F)c2)Nc2cccc1c2
InChIInChI=1S/C21H22FN5O2S/c1-29-19-8-7-14(11-18(19)22)17-13-25-21-26-15-5-4-6-16(12-15)30(23,28)10-3-2-9-24-20(17)27-21/h4-8,11-13,23H,2-3,9-10H2,1H3,(H2,24,25,26,27)
InChIKeyHLXSZWRPGVBQBO-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.65
Rot. Bonds2

About 6-(3-fluoro-4-methoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide

6-(3-fluoro-4-methoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide (PubChem CID 11992339) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is 6-(3-fluoro-4-methoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide.

Molecular Properties

Compound Name6-(3-fluoro-4-methoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide
PubChem CID11992339
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC Name6-(3-fluoro-4-methoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OC)c(F)c2)Nc2cccc1c2
InChIInChI=1S/C21H22FN5O2S/c1-29-19-8-7-14(11-18(19)22)17-13-25-21-26-15-5-4-6-16(12-15)30(23,28)10-3-2-9-24-20(17)27-21/h4-8,11-13,23H,2-3,9-10H2,1H3,(H2,24,25,26,27)
InChIKeyHLXSZWRPGVBQBO-UHFFFAOYSA-N
XLogP4.65
TPSA99.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-(3-fluoro-4-methoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-methoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide?
The IUPAC name of 6-(3-fluoro-4-methoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide (CID 11992339) is 6-(3-fluoro-4-methoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide.
What is the SMILES notation for 6-(3-fluoro-4-methoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide?
The canonical SMILES for 6-(3-fluoro-4-methoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OC)c(F)c2)Nc2cccc1c2.
What is the InChIKey of 6-(3-fluoro-4-methoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide?
The InChIKey is HLXSZWRPGVBQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-29-19-8-7-14(11-18(19)22)17-13-25-21-26-15-5-4-6-16(12-15)30(23,28)10-3-2-9-24-20(17)27-21/h4-8,11-13,23H,2-3,9-10H2,1H3,(H2,24,25,26,27).
What are the key properties of 6-(3-fluoro-4-methoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide?
6-(3-fluoro-4-methoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide has a molecular weight of 427.51 g/mol, XLogP of 4.65, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-methoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide is sourced from PubChem (CID 11992339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).