11-(1,3-benzodioxol-5-yl)-4-fluoro-8-thia-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene

C19H13FN4O2S — CID 135911631

IUPAC11-(1,3-benzodioxol-5-yl)-4-fluoro-8-thia-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene
SMILESFc1ccc2c(c1)C1=C(CS2)C(c2ccc3c(c2)OCO3)n2ncnc2N1
InChIInChI=1S/C19H13FN4O2S/c20-11-2-4-16-12(6-11)17-13(7-27-16)18(24-19(23-17)21-8-22-24)10-1-3-14-15(5-10)26-9-25-14/h1-6,8,18H,7,9H2,(H,21,22,23)
InChIKeyAXOOPCPEZTWNKE-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.68
Rot. Bonds1

About 11-(1,3-benzodioxol-5-yl)-4-fluoro-8-thia-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene

11-(1,3-benzodioxol-5-yl)-4-fluoro-8-thia-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene (PubChem CID 135911631) has the molecular formula C19H13FN4O2S and a molecular weight of 380.40 g/mol. Its IUPAC name is 11-(1,3-benzodioxol-5-yl)-4-fluoro-8-thia-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene.

Molecular Properties

Compound Name11-(1,3-benzodioxol-5-yl)-4-fluoro-8-thia-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene
PubChem CID135911631
Molecular FormulaC19H13FN4O2S
Molecular Weight380.40 g/mol
Exact Mass380.07
IUPAC Name11-(1,3-benzodioxol-5-yl)-4-fluoro-8-thia-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene
SMILESFc1ccc2c(c1)C1=C(CS2)C(c2ccc3c(c2)OCO3)n2ncnc2N1
InChIInChI=1S/C19H13FN4O2S/c20-11-2-4-16-12(6-11)17-13(7-27-16)18(24-19(23-17)21-8-22-24)10-1-3-14-15(5-10)26-9-25-14/h1-6,8,18H,7,9H2,(H,21,22,23)
InChIKeyAXOOPCPEZTWNKE-UHFFFAOYSA-N
XLogP3.68
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-(1,3-benzodioxol-5-yl)-4-fluoro-8-thia-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(1,3-benzodioxol-5-yl)-4-fluoro-8-thia-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene?
The IUPAC name of 11-(1,3-benzodioxol-5-yl)-4-fluoro-8-thia-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene (CID 135911631) is 11-(1,3-benzodioxol-5-yl)-4-fluoro-8-thia-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene.
What is the SMILES notation for 11-(1,3-benzodioxol-5-yl)-4-fluoro-8-thia-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene?
The canonical SMILES for 11-(1,3-benzodioxol-5-yl)-4-fluoro-8-thia-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene is Fc1ccc2c(c1)C1=C(CS2)C(c2ccc3c(c2)OCO3)n2ncnc2N1.
What is the InChIKey of 11-(1,3-benzodioxol-5-yl)-4-fluoro-8-thia-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene?
The InChIKey is AXOOPCPEZTWNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4O2S/c20-11-2-4-16-12(6-11)17-13(7-27-16)18(24-19(23-17)21-8-22-24)10-1-3-14-15(5-10)26-9-25-14/h1-6,8,18H,7,9H2,(H,21,22,23).
What are the key properties of 11-(1,3-benzodioxol-5-yl)-4-fluoro-8-thia-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene?
11-(1,3-benzodioxol-5-yl)-4-fluoro-8-thia-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene has a molecular weight of 380.40 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1,3-benzodioxol-5-yl)-4-fluoro-8-thia-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene is sourced from PubChem (CID 135911631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).