8,11-difluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene

C16H7F2N3S — CID 171987139

IUPAC8,11-difluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene
SMILESFc1ccc(F)c2c1c1c3ccccc3sc1c1nncn12
InChIInChI=1S/C16H7F2N3S/c17-9-5-6-10(18)14-13(9)12-8-3-1-2-4-11(8)22-15(12)16-20-19-7-21(14)16/h1-7H
InChIKeyODKWHASVXOHBOK-UHFFFAOYSA-N
MW311.32 g/mol
LogP4.53
Rot. Bonds

About 8,11-difluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene

8,11-difluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene (PubChem CID 171987139) has the molecular formula C16H7F2N3S and a molecular weight of 311.32 g/mol. Its IUPAC name is 8,11-difluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene.

Molecular Properties

Compound Name8,11-difluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene
PubChem CID171987139
Molecular FormulaC16H7F2N3S
Molecular Weight311.32 g/mol
Exact Mass311.03
IUPAC Name8,11-difluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene
SMILESFc1ccc(F)c2c1c1c3ccccc3sc1c1nncn12
InChIInChI=1S/C16H7F2N3S/c17-9-5-6-10(18)14-13(9)12-8-3-1-2-4-11(8)22-15(12)16-20-19-7-21(14)16/h1-7H
InChIKeyODKWHASVXOHBOK-UHFFFAOYSA-N
XLogP4.53
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8,11-difluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,11-difluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene?
The IUPAC name of 8,11-difluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene (CID 171987139) is 8,11-difluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene.
What is the SMILES notation for 8,11-difluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene?
The canonical SMILES for 8,11-difluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene is Fc1ccc(F)c2c1c1c3ccccc3sc1c1nncn12.
What is the InChIKey of 8,11-difluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene?
The InChIKey is ODKWHASVXOHBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F2N3S/c17-9-5-6-10(18)14-13(9)12-8-3-1-2-4-11(8)22-15(12)16-20-19-7-21(14)16/h1-7H.
What are the key properties of 8,11-difluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene?
8,11-difluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene has a molecular weight of 311.32 g/mol, XLogP of 4.53, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,11-difluoro-20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene is sourced from PubChem (CID 171987139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).