16-fluoro-15,18-dimethyl-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

C18H11FN2S2 — CID 130209563

IUPAC16-fluoro-15,18-dimethyl-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
SMILESCc1cc(F)c(C)c2nc3c4ccsc4c4sccc4c3nc12
InChIInChI=1S/C18H11FN2S2/c1-8-7-12(19)9(2)14-13(8)20-15-10-3-5-22-17(10)18-11(4-6-23-18)16(15)21-14/h3-7H,1-2H3
InChIKeyHBUYGPCLENJEIB-UHFFFAOYSA-N
MW338.43 g/mol
LogP5.97
Rot. Bonds

About 16-fluoro-15,18-dimethyl-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-15,18-dimethyl-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 130209563) has the molecular formula C18H11FN2S2 and a molecular weight of 338.43 g/mol. Its IUPAC name is 16-fluoro-15,18-dimethyl-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-15,18-dimethyl-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 CID130209563
Molecular FormulaC18H11FN2S2
Molecular Weight338.43 g/mol
Exact Mass338.03
IUPAC Name16-fluoro-15,18-dimethyl-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
SMILESCc1cc(F)c(C)c2nc3c4ccsc4c4sccc4c3nc12
InChIInChI=1S/C18H11FN2S2/c1-8-7-12(19)9(2)14-13(8)20-15-10-3-5-22-17(10)18-11(4-6-23-18)16(15)21-14/h3-7H,1-2H3
InChIKeyHBUYGPCLENJEIB-UHFFFAOYSA-N
XLogP5.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.43
LogP ≤ 55.97
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-15,18-dimethyl-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

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Frequently Asked Questions

What is the IUPAC name of 16-fluoro-15,18-dimethyl-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-15,18-dimethyl-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 130209563) is 16-fluoro-15,18-dimethyl-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-15,18-dimethyl-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-15,18-dimethyl-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 Cc1cc(F)c(C)c2nc3c4ccsc4c4sccc4c3nc12.
What is the InChIKey of 16-fluoro-15,18-dimethyl-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 HBUYGPCLENJEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN2S2/c1-8-7-12(19)9(2)14-13(8)20-15-10-3-5-22-17(10)18-11(4-6-23-18)16(15)21-14/h3-7H,1-2H3.
What are the key properties of 16-fluoro-15,18-dimethyl-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-15,18-dimethyl-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 338.43 g/mol, XLogP of 5.97, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-fluoro-15,18-dimethyl-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 130209563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).