18,23-dimethyl-6-(trifluoromethyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione

C23H14F3N3O2 — CID 5330754

IUPAC18,23-dimethyl-6-(trifluoromethyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione
SMILESCc1cc2ccn(C)c2c2c3c(c4c5ccc(C(F)(F)F)cc5[nH]c4c12)C(=O)NC3=O
InChIInChI=1S/C23H14F3N3O2/c1-9-7-10-5-6-29(2)20(10)16-14(9)19-15(17-18(16)22(31)28-21(17)30)12-4-3-11(23(24,25)26)8-13(12)27-19/h3-8,27H,1-2H3,(H,28,30,31)
InChIKeyVAUOKMFVROGLPL-UHFFFAOYSA-N
MW421.38 g/mol
LogP5.18
Rot. Bonds

About 18,23-dimethyl-6-(trifluoromethyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione

18,23-dimethyl-6-(trifluoromethyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione (PubChem CID 5330754) has the molecular formula C23H14F3N3O2 and a molecular weight of 421.38 g/mol. Its IUPAC name is 18,23-dimethyl-6-(trifluoromethyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione.

Molecular Properties

Compound Name18,23-dimethyl-6-(trifluoromethyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione
PubChem CID5330754
Molecular FormulaC23H14F3N3O2
Molecular Weight421.38 g/mol
Exact Mass421.10
IUPAC Name18,23-dimethyl-6-(trifluoromethyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione
SMILESCc1cc2ccn(C)c2c2c3c(c4c5ccc(C(F)(F)F)cc5[nH]c4c12)C(=O)NC3=O
InChIInChI=1S/C23H14F3N3O2/c1-9-7-10-5-6-29(2)20(10)16-14(9)19-15(17-18(16)22(31)28-21(17)30)12-4-3-11(23(24,25)26)8-13(12)27-19/h3-8,27H,1-2H3,(H,28,30,31)
InChIKeyVAUOKMFVROGLPL-UHFFFAOYSA-N
XLogP5.18
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.38
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 18,23-dimethyl-6-(trifluoromethyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18,23-dimethyl-6-(trifluoromethyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
The IUPAC name of 18,23-dimethyl-6-(trifluoromethyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione (CID 5330754) is 18,23-dimethyl-6-(trifluoromethyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione.
What is the SMILES notation for 18,23-dimethyl-6-(trifluoromethyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
The canonical SMILES for 18,23-dimethyl-6-(trifluoromethyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione is Cc1cc2ccn(C)c2c2c3c(c4c5ccc(C(F)(F)F)cc5[nH]c4c12)C(=O)NC3=O.
What is the InChIKey of 18,23-dimethyl-6-(trifluoromethyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
The InChIKey is VAUOKMFVROGLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N3O2/c1-9-7-10-5-6-29(2)20(10)16-14(9)19-15(17-18(16)22(31)28-21(17)30)12-4-3-11(23(24,25)26)8-13(12)27-19/h3-8,27H,1-2H3,(H,28,30,31).
What are the key properties of 18,23-dimethyl-6-(trifluoromethyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
18,23-dimethyl-6-(trifluoromethyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione has a molecular weight of 421.38 g/mol, XLogP of 5.18, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18,23-dimethyl-6-(trifluoromethyl)-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione is sourced from PubChem (CID 5330754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).