7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C21H20FN5 — CID 10666301

IUPAC7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESFc1ccc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)cc1
InChIInChI=1S/C21H20FN5/c22-17-7-5-16(6-8-17)15-25-11-13-26(14-12-25)21-19-4-2-10-27(19)20-18(24-21)3-1-9-23-20/h1-10H,11-15H2
InChIKeyHSLUKGWVBNRWNC-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.34
Rot. Bonds3

About 7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 10666301) has the molecular formula C21H20FN5 and a molecular weight of 361.42 g/mol. Its IUPAC name is 7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID10666301
Molecular FormulaC21H20FN5
Molecular Weight361.42 g/mol
Exact Mass361.17
IUPAC Name7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESFc1ccc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)cc1
InChIInChI=1S/C21H20FN5/c22-17-7-5-16(6-8-17)15-25-11-13-26(14-12-25)21-19-4-2-10-27(19)20-18(24-21)3-1-9-23-20/h1-10H,11-15H2
InChIKeyHSLUKGWVBNRWNC-UHFFFAOYSA-N
XLogP3.34
TPSA36.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 10666301) is 7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is Fc1ccc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)cc1.
What is the InChIKey of 7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is HSLUKGWVBNRWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5/c22-17-7-5-16(6-8-17)15-25-11-13-26(14-12-25)21-19-4-2-10-27(19)20-18(24-21)3-1-9-23-20/h1-10H,11-15H2.
What are the key properties of 7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 361.42 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 10666301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).