12-chloro-9-(2-fluorophenyl)-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,11,13-hexaene

C17H11ClFN3 — CID 70572309

IUPAC12-chloro-9-(2-fluorophenyl)-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,11,13-hexaene
SMILESFc1ccccc1C1=CCc2n[nH]nc2-c2ccc(Cl)cc21
InChIInChI=1S/C17H11ClFN3/c18-10-5-6-13-14(9-10)11(12-3-1-2-4-15(12)19)7-8-16-17(13)21-22-20-16/h1-7,9H,8H2,(H,20,21,22)
InChIKeyMMZBIBHPQJBGNT-UHFFFAOYSA-N
MW311.75 g/mol
LogP4.25
Rot. Bonds1

About 12-chloro-9-(2-fluorophenyl)-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,11,13-hexaene

12-chloro-9-(2-fluorophenyl)-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,11,13-hexaene (PubChem CID 70572309) has the molecular formula C17H11ClFN3 and a molecular weight of 311.75 g/mol. Its IUPAC name is 12-chloro-9-(2-fluorophenyl)-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,11,13-hexaene.

Molecular Properties

Compound Name12-chloro-9-(2-fluorophenyl)-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,11,13-hexaene
PubChem CID70572309
Molecular FormulaC17H11ClFN3
Molecular Weight311.75 g/mol
Exact Mass311.06
IUPAC Name12-chloro-9-(2-fluorophenyl)-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,11,13-hexaene
SMILESFc1ccccc1C1=CCc2n[nH]nc2-c2ccc(Cl)cc21
InChIInChI=1S/C17H11ClFN3/c18-10-5-6-13-14(9-10)11(12-3-1-2-4-15(12)19)7-8-16-17(13)21-22-20-16/h1-7,9H,8H2,(H,20,21,22)
InChIKeyMMZBIBHPQJBGNT-UHFFFAOYSA-N
XLogP4.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-9-(2-fluorophenyl)-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,11,13-hexaene?
The IUPAC name of 12-chloro-9-(2-fluorophenyl)-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,11,13-hexaene (CID 70572309) is 12-chloro-9-(2-fluorophenyl)-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,11,13-hexaene.
What is the SMILES notation for 12-chloro-9-(2-fluorophenyl)-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,11,13-hexaene?
The canonical SMILES for 12-chloro-9-(2-fluorophenyl)-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,11,13-hexaene is Fc1ccccc1C1=CCc2n[nH]nc2-c2ccc(Cl)cc21.
What is the InChIKey of 12-chloro-9-(2-fluorophenyl)-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,11,13-hexaene?
The InChIKey is MMZBIBHPQJBGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN3/c18-10-5-6-13-14(9-10)11(12-3-1-2-4-15(12)19)7-8-16-17(13)21-22-20-16/h1-7,9H,8H2,(H,20,21,22).
What are the key properties of 12-chloro-9-(2-fluorophenyl)-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,11,13-hexaene?
12-chloro-9-(2-fluorophenyl)-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,11,13-hexaene has a molecular weight of 311.75 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-9-(2-fluorophenyl)-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,11,13-hexaene is sourced from PubChem (CID 70572309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).