8-(2-chloro-6-fluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene

C15H9ClFN5 — CID 166043227

IUPAC8-(2-chloro-6-fluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene
SMILESFc1cccc(Cl)c1C1=Nc2ncccc2-c2[nH]ncc2N1
InChIInChI=1S/C15H9ClFN5/c16-9-4-1-5-10(17)12(9)15-20-11-7-19-22-13(11)8-3-2-6-18-14(8)21-15/h1-7H,(H,19,22)(H,18,20,21)
InChIKeyKSTQGPALCDHJMK-UHFFFAOYSA-N
MW313.72 g/mol
LogP3.77
Rot. Bonds1

About 8-(2-chloro-6-fluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene

8-(2-chloro-6-fluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene (PubChem CID 166043227) has the molecular formula C15H9ClFN5 and a molecular weight of 313.72 g/mol. Its IUPAC name is 8-(2-chloro-6-fluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene.

Molecular Properties

Compound Name8-(2-chloro-6-fluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene
PubChem CID166043227
Molecular FormulaC15H9ClFN5
Molecular Weight313.72 g/mol
Exact Mass313.05
IUPAC Name8-(2-chloro-6-fluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene
SMILESFc1cccc(Cl)c1C1=Nc2ncccc2-c2[nH]ncc2N1
InChIInChI=1S/C15H9ClFN5/c16-9-4-1-5-10(17)12(9)15-20-11-7-19-22-13(11)8-3-2-6-18-14(8)21-15/h1-7H,(H,19,22)(H,18,20,21)
InChIKeyKSTQGPALCDHJMK-UHFFFAOYSA-N
XLogP3.77
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.72
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-(2-chloro-6-fluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-6-fluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene?
The IUPAC name of 8-(2-chloro-6-fluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene (CID 166043227) is 8-(2-chloro-6-fluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene.
What is the SMILES notation for 8-(2-chloro-6-fluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene?
The canonical SMILES for 8-(2-chloro-6-fluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene is Fc1cccc(Cl)c1C1=Nc2ncccc2-c2[nH]ncc2N1.
What is the InChIKey of 8-(2-chloro-6-fluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene?
The InChIKey is KSTQGPALCDHJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFN5/c16-9-4-1-5-10(17)12(9)15-20-11-7-19-22-13(11)8-3-2-6-18-14(8)21-15/h1-7H,(H,19,22)(H,18,20,21).
What are the key properties of 8-(2-chloro-6-fluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene?
8-(2-chloro-6-fluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene has a molecular weight of 313.72 g/mol, XLogP of 3.77, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-6-fluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene is sourced from PubChem (CID 166043227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).