16-fluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene

C16H7FN2S2 — CID 70957910

IUPAC16-fluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene
SMILESFc1ccc2nc3c4ccsc4c4sccc4c3nc2c1
InChIInChI=1S/C16H7FN2S2/c17-8-1-2-11-12(7-8)19-14-10-4-6-21-16(10)15-9(3-5-20-15)13(14)18-11/h1-7H
InChIKeyOFIOGAKFFLPPJQ-UHFFFAOYSA-N
MW310.38 g/mol
LogP5.35
Rot. Bonds

About 16-fluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene

16-fluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene (PubChem CID 70957910) has the molecular formula C16H7FN2S2 and a molecular weight of 310.38 g/mol. Its IUPAC name is 16-fluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene.

Molecular Properties

Compound Name16-fluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene
PubChem CID70957910
Molecular FormulaC16H7FN2S2
Molecular Weight310.38 g/mol
Exact Mass310.00
IUPAC Name16-fluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene
SMILESFc1ccc2nc3c4ccsc4c4sccc4c3nc2c1
InChIInChI=1S/C16H7FN2S2/c17-8-1-2-11-12(7-8)19-14-10-4-6-21-16(10)15-9(3-5-20-15)13(14)18-11/h1-7H
InChIKeyOFIOGAKFFLPPJQ-UHFFFAOYSA-N
XLogP5.35
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.38
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16-fluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 16-fluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene?
The IUPAC name of 16-fluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene (CID 70957910) is 16-fluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene.
What is the SMILES notation for 16-fluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene?
The canonical SMILES for 16-fluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene is Fc1ccc2nc3c4ccsc4c4sccc4c3nc2c1.
What is the InChIKey of 16-fluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene?
The InChIKey is OFIOGAKFFLPPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7FN2S2/c17-8-1-2-11-12(7-8)19-14-10-4-6-21-16(10)15-9(3-5-20-15)13(14)18-11/h1-7H.
What are the key properties of 16-fluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene?
16-fluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene has a molecular weight of 310.38 g/mol, XLogP of 5.35, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-fluoro-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene is sourced from PubChem (CID 70957910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).