22-methyl-13,26-dioxo-20-(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile

C24H7F3N8O2 — CID 70876948

IUPAC22-methyl-13,26-dioxo-20-(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile
SMILESCc1cc(C(F)(F)F)c2nc3c4cc5c(=O)n6c7nc(C#N)c(C#N)nc7nc6c5cc4c(=O)n3c2c1
InChIInChI=1S/C24H7F3N8O2/c1-8-2-13(24(25,26)27)17-16(3-8)34-19(32-17)9-4-12-10(5-11(9)22(34)36)20-33-18-21(35(20)23(12)37)31-15(7-29)14(6-28)30-18/h2-5H,1H3
InChIKeyPTFBIHZNWITLAR-UHFFFAOYSA-N
MW496.37 g/mol
LogP3.05
Rot. Bonds

About 22-methyl-13,26-dioxo-20-(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile

22-methyl-13,26-dioxo-20-(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile (PubChem CID 70876948) has the molecular formula C24H7F3N8O2 and a molecular weight of 496.37 g/mol. Its IUPAC name is 22-methyl-13,26-dioxo-20-(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile.

Molecular Properties

Compound Name22-methyl-13,26-dioxo-20-(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile
PubChem CID70876948
Molecular FormulaC24H7F3N8O2
Molecular Weight496.37 g/mol
Exact Mass496.06
IUPAC Name22-methyl-13,26-dioxo-20-(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile
SMILESCc1cc(C(F)(F)F)c2nc3c4cc5c(=O)n6c7nc(C#N)c(C#N)nc7nc6c5cc4c(=O)n3c2c1
InChIInChI=1S/C24H7F3N8O2/c1-8-2-13(24(25,26)27)17-16(3-8)34-19(32-17)9-4-12-10(5-11(9)22(34)36)20-33-18-21(35(20)23(12)37)31-15(7-29)14(6-28)30-18/h2-5H,1H3
InChIKeyPTFBIHZNWITLAR-UHFFFAOYSA-N
XLogP3.05
TPSA142.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 22-methyl-13,26-dioxo-20-(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-methyl-13,26-dioxo-20-(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile?
The IUPAC name of 22-methyl-13,26-dioxo-20-(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile (CID 70876948) is 22-methyl-13,26-dioxo-20-(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile.
What is the SMILES notation for 22-methyl-13,26-dioxo-20-(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile?
The canonical SMILES for 22-methyl-13,26-dioxo-20-(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile is Cc1cc(C(F)(F)F)c2nc3c4cc5c(=O)n6c7nc(C#N)c(C#N)nc7nc6c5cc4c(=O)n3c2c1.
What is the InChIKey of 22-methyl-13,26-dioxo-20-(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile?
The InChIKey is PTFBIHZNWITLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H7F3N8O2/c1-8-2-13(24(25,26)27)17-16(3-8)34-19(32-17)9-4-12-10(5-11(9)22(34)36)20-33-18-21(35(20)23(12)37)31-15(7-29)14(6-28)30-18/h2-5H,1H3.
What are the key properties of 22-methyl-13,26-dioxo-20-(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile?
22-methyl-13,26-dioxo-20-(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile has a molecular weight of 496.37 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 22-methyl-13,26-dioxo-20-(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile is sourced from PubChem (CID 70876948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).