2,6-difluoro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzonitrile

C22H22F2N6O — CID 58324427

IUPAC2,6-difluoro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1c(F)cc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)cc1F
InChIInChI=1S/C22H22F2N6O/c23-17-9-15(10-18(24)16(17)11-25)29-6-4-28(5-7-29)13-14-8-19-21(26-12-14)30-3-1-2-20(30)22(31)27-19/h8-10,12,20H,1-7,13H2,(H,27,31)/t20-/m0/s1
InChIKeySJVFOPBDZKJRJN-FQEVSTJZSA-N
MW424.46 g/mol
LogP2.47
Rot. Bonds3

About 2,6-difluoro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzonitrile

2,6-difluoro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 58324427) has the molecular formula C22H22F2N6O and a molecular weight of 424.46 g/mol. Its IUPAC name is 2,6-difluoro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzonitrile
PubChem CID58324427
Molecular FormulaC22H22F2N6O
Molecular Weight424.46 g/mol
Exact Mass424.18
IUPAC Name2,6-difluoro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1c(F)cc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)cc1F
InChIInChI=1S/C22H22F2N6O/c23-17-9-15(10-18(24)16(17)11-25)29-6-4-28(5-7-29)13-14-8-19-21(26-12-14)30-3-1-2-20(30)22(31)27-19/h8-10,12,20H,1-7,13H2,(H,27,31)/t20-/m0/s1
InChIKeySJVFOPBDZKJRJN-FQEVSTJZSA-N
XLogP2.47
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,6-difluoro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2,6-difluoro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzonitrile (CID 58324427) is 2,6-difluoro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2,6-difluoro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzonitrile is N#Cc1c(F)cc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)cc1F.
What is the InChIKey of 2,6-difluoro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzonitrile?
The InChIKey is SJVFOPBDZKJRJN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22F2N6O/c23-17-9-15(10-18(24)16(17)11-25)29-6-4-28(5-7-29)13-14-8-19-21(26-12-14)30-3-1-2-20(30)22(31)27-19/h8-10,12,20H,1-7,13H2,(H,27,31)/t20-/m0/s1.
What are the key properties of 2,6-difluoro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzonitrile?
2,6-difluoro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 424.46 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 58324427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).