10-benzyl-4-(3-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C19H13FN6 — CID 4552845

IUPAC10-benzyl-4-(3-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESFc1cccc(-c2nc3c4cnn(Cc5ccccc5)c4ncn3n2)c1
InChIInChI=1S/C19H13FN6/c20-15-8-4-7-14(9-15)17-23-19-16-10-22-25(11-13-5-2-1-3-6-13)18(16)21-12-26(19)24-17/h1-10,12H,11H2
InChIKeyOTVWAADFWHBVMX-UHFFFAOYSA-N
MW344.35 g/mol
LogP3.33
Rot. Bonds3

About 10-benzyl-4-(3-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

10-benzyl-4-(3-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 4552845) has the molecular formula C19H13FN6 and a molecular weight of 344.35 g/mol. Its IUPAC name is 10-benzyl-4-(3-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name10-benzyl-4-(3-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID4552845
Molecular FormulaC19H13FN6
Molecular Weight344.35 g/mol
Exact Mass344.12
IUPAC Name10-benzyl-4-(3-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESFc1cccc(-c2nc3c4cnn(Cc5ccccc5)c4ncn3n2)c1
InChIInChI=1S/C19H13FN6/c20-15-8-4-7-14(9-15)17-23-19-16-10-22-25(11-13-5-2-1-3-6-13)18(16)21-12-26(19)24-17/h1-10,12H,11H2
InChIKeyOTVWAADFWHBVMX-UHFFFAOYSA-N
XLogP3.33
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-benzyl-4-(3-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 10-benzyl-4-(3-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 4552845) is 10-benzyl-4-(3-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 10-benzyl-4-(3-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 10-benzyl-4-(3-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Fc1cccc(-c2nc3c4cnn(Cc5ccccc5)c4ncn3n2)c1.
What is the InChIKey of 10-benzyl-4-(3-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is OTVWAADFWHBVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN6/c20-15-8-4-7-14(9-15)17-23-19-16-10-22-25(11-13-5-2-1-3-6-13)18(16)21-12-26(19)24-17/h1-10,12H,11H2.
What are the key properties of 10-benzyl-4-(3-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
10-benzyl-4-(3-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 344.35 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-4-(3-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 4552845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).