7-chloro-4-(4-fluorophenyl)-3,5,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene

C14H7ClFN5 — CID 162722964

IUPAC7-chloro-4-(4-fluorophenyl)-3,5,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene
SMILESFc1ccc(-c2nc3c4ncccc4nc(Cl)n3n2)cc1
InChIInChI=1S/C14H7ClFN5/c15-14-18-10-2-1-7-17-11(10)13-19-12(20-21(13)14)8-3-5-9(16)6-4-8/h1-7H
InChIKeyBHYMKMGUYIABTN-UHFFFAOYSA-N
MW299.70 g/mol
LogP3.13
Rot. Bonds1

About 7-chloro-4-(4-fluorophenyl)-3,5,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene

7-chloro-4-(4-fluorophenyl)-3,5,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene (PubChem CID 162722964) has the molecular formula C14H7ClFN5 and a molecular weight of 299.70 g/mol. Its IUPAC name is 7-chloro-4-(4-fluorophenyl)-3,5,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene.

Molecular Properties

Compound Name7-chloro-4-(4-fluorophenyl)-3,5,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene
PubChem CID162722964
Molecular FormulaC14H7ClFN5
Molecular Weight299.70 g/mol
Exact Mass299.04
IUPAC Name7-chloro-4-(4-fluorophenyl)-3,5,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene
SMILESFc1ccc(-c2nc3c4ncccc4nc(Cl)n3n2)cc1
InChIInChI=1S/C14H7ClFN5/c15-14-18-10-2-1-7-17-11(10)13-19-12(20-21(13)14)8-3-5-9(16)6-4-8/h1-7H
InChIKeyBHYMKMGUYIABTN-UHFFFAOYSA-N
XLogP3.13
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.70
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(4-fluorophenyl)-3,5,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
The IUPAC name of 7-chloro-4-(4-fluorophenyl)-3,5,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene (CID 162722964) is 7-chloro-4-(4-fluorophenyl)-3,5,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene.
What is the SMILES notation for 7-chloro-4-(4-fluorophenyl)-3,5,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
The canonical SMILES for 7-chloro-4-(4-fluorophenyl)-3,5,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene is Fc1ccc(-c2nc3c4ncccc4nc(Cl)n3n2)cc1.
What is the InChIKey of 7-chloro-4-(4-fluorophenyl)-3,5,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
The InChIKey is BHYMKMGUYIABTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClFN5/c15-14-18-10-2-1-7-17-11(10)13-19-12(20-21(13)14)8-3-5-9(16)6-4-8/h1-7H.
What are the key properties of 7-chloro-4-(4-fluorophenyl)-3,5,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
7-chloro-4-(4-fluorophenyl)-3,5,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene has a molecular weight of 299.70 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(4-fluorophenyl)-3,5,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene is sourced from PubChem (CID 162722964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).