6-(3-fluoro-4-propoxyphenyl)-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

C23H26FN5O2S — CID 58752043

IUPAC6-(3-fluoro-4-propoxyphenyl)-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(OCCC)c(F)c2)Nc2cccc1c2
InChIInChI=1S/C23H26FN5O2S/c1-2-11-31-21-9-8-16(13-20(21)24)19-15-27-23-28-17-6-5-7-18(14-17)32(25,30)12-4-3-10-26-22(19)29-23/h5-9,13-15,25H,2-4,10-12H2,1H3,(H2,26,27,28,29)
InChIKeyABVJEZVQAZYSBZ-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.43
Rot. Bonds4

About 6-(3-fluoro-4-propoxyphenyl)-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-propoxyphenyl)-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 58752043) has the molecular formula C23H26FN5O2S and a molecular weight of 455.56 g/mol. Its IUPAC name is 6-(3-fluoro-4-propoxyphenyl)-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-propoxyphenyl)-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 CID58752043
Molecular FormulaC23H26FN5O2S
Molecular Weight455.56 g/mol
Exact Mass455.18
IUPAC Name6-(3-fluoro-4-propoxyphenyl)-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(OCCC)c(F)c2)Nc2cccc1c2
InChIInChI=1S/C23H26FN5O2S/c1-2-11-31-21-9-8-16(13-20(21)24)19-15-27-23-28-17-6-5-7-18(14-17)32(25,30)12-4-3-10-26-22(19)29-23/h5-9,13-15,25H,2-4,10-12H2,1H3,(H2,26,27,28,29)
InChIKeyABVJEZVQAZYSBZ-UHFFFAOYSA-N
XLogP5.43
TPSA99.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-(3-fluoro-4-propoxyphenyl)-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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CID 71515605
5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-propoxyphenyl)-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-propoxyphenyl)-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 58752043) is 6-(3-fluoro-4-propoxyphenyl)-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-propoxyphenyl)-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-propoxyphenyl)-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(OCCC)c(F)c2)Nc2cccc1c2.
What is the InChIKey of 6-(3-fluoro-4-propoxyphenyl)-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 ABVJEZVQAZYSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2S/c1-2-11-31-21-9-8-16(13-20(21)24)19-15-27-23-28-17-6-5-7-18(14-17)32(25,30)12-4-3-10-26-22(19)29-23/h5-9,13-15,25H,2-4,10-12H2,1H3,(H2,26,27,28,29).
What are the key properties of 6-(3-fluoro-4-propoxyphenyl)-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-propoxyphenyl)-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 455.56 g/mol, XLogP of 5.43, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-propoxyphenyl)-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 58752043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).