16,17-difluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene

C16H6F2N2S2 — CID 70957951

IUPAC16,17-difluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene
SMILESFc1cc2nc3c4ccsc4c4sccc4c3nc2cc1F
InChIInChI=1S/C16H6F2N2S2/c17-9-5-11-12(6-10(9)18)20-14-8-2-4-22-16(8)15-7(1-3-21-15)13(14)19-11/h1-6H
InChIKeyIJPLXHDUXZWXRC-UHFFFAOYSA-N
MW328.37 g/mol
LogP5.49
Rot. Bonds

About 16,17-difluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene

16,17-difluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene (PubChem CID 70957951) has the molecular formula C16H6F2N2S2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 16,17-difluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene.

Molecular Properties

Compound Name16,17-difluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene
PubChem CID70957951
Molecular FormulaC16H6F2N2S2
Molecular Weight328.37 g/mol
Exact Mass327.99
IUPAC Name16,17-difluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene
SMILESFc1cc2nc3c4ccsc4c4sccc4c3nc2cc1F
InChIInChI=1S/C16H6F2N2S2/c17-9-5-11-12(6-10(9)18)20-14-8-2-4-22-16(8)15-7(1-3-21-15)13(14)19-11/h1-6H
InChIKeyIJPLXHDUXZWXRC-UHFFFAOYSA-N
XLogP5.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.37
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 16,17-difluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,17-difluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene?
The IUPAC name of 16,17-difluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene (CID 70957951) is 16,17-difluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene.
What is the SMILES notation for 16,17-difluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene?
The canonical SMILES for 16,17-difluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene is Fc1cc2nc3c4ccsc4c4sccc4c3nc2cc1F.
What is the InChIKey of 16,17-difluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene?
The InChIKey is IJPLXHDUXZWXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6F2N2S2/c17-9-5-11-12(6-10(9)18)20-14-8-2-4-22-16(8)15-7(1-3-21-15)13(14)19-11/h1-6H.
What are the key properties of 16,17-difluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene?
16,17-difluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene has a molecular weight of 328.37 g/mol, XLogP of 5.49, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-difluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene is sourced from PubChem (CID 70957951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).