16-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile

C26H25FN5+ — CID 4747564

IUPAC16-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
SMILESN#Cc1c2c(c(N3CC[NH+](Cc4ccc(F)cc4)CC3)n3c1nc1ccccc13)CCC2
InChIInChI=1S/C26H24FN5/c27-19-10-8-18(9-11-19)17-30-12-14-31(15-13-30)26-21-5-3-4-20(21)22(16-28)25-29-23-6-1-2-7-24(23)32(25)26/h1-2,6-11H,3-5,12-15,17H2/p+1
InChIKeyHPPFNLZAMLZQAO-UHFFFAOYSA-O
MW426.52 g/mol
LogP2.89
Rot. Bonds3

About 16-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile

16-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile (PubChem CID 4747564) has the molecular formula C26H25FN5+ and a molecular weight of 426.52 g/mol. Its IUPAC name is 16-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile.

Molecular Properties

Compound Name16-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
PubChem CID4747564
Molecular FormulaC26H25FN5+
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name16-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
SMILESN#Cc1c2c(c(N3CC[NH+](Cc4ccc(F)cc4)CC3)n3c1nc1ccccc13)CCC2
InChIInChI=1S/C26H24FN5/c27-19-10-8-18(9-11-19)17-30-12-14-31(15-13-30)26-21-5-3-4-20(21)22(16-28)25-29-23-6-1-2-7-24(23)32(25)26/h1-2,6-11H,3-5,12-15,17H2/p+1
InChIKeyHPPFNLZAMLZQAO-UHFFFAOYSA-O
XLogP2.89
TPSA48.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 16-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The IUPAC name of 16-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile (CID 4747564) is 16-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile.
What is the SMILES notation for 16-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The canonical SMILES for 16-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile is N#Cc1c2c(c(N3CC[NH+](Cc4ccc(F)cc4)CC3)n3c1nc1ccccc13)CCC2.
What is the InChIKey of 16-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The InChIKey is HPPFNLZAMLZQAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H24FN5/c27-19-10-8-18(9-11-19)17-30-12-14-31(15-13-30)26-21-5-3-4-20(21)22(16-28)25-29-23-6-1-2-7-24(23)32(25)26/h1-2,6-11H,3-5,12-15,17H2/p+1.
What are the key properties of 16-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
16-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile has a molecular weight of 426.52 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile is sourced from PubChem (CID 4747564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).