6,13-diethyl-2,3-dimethyl-9,10-bis(trifluoromethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C22H16F6N2O4 — CID 130327533

IUPAC6,13-diethyl-2,3-dimethyl-9,10-bis(trifluoromethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCN1C(=O)c2c(C)c(C)c3c4c(c(C(F)(F)F)c(C(F)(F)F)c(c24)C1=O)C(=O)N(CC)C3=O
InChIInChI=1S/C22H16F6N2O4/c1-5-29-17(31)9-7(3)8(4)10-12-11(9)13(19(29)33)15(21(23,24)25)16(22(26,27)28)14(12)20(34)30(6-2)18(10)32/h5-6H2,1-4H3
InChIKeyNWNYZQNSYMPSBC-UHFFFAOYSA-N
MW486.37 g/mol
LogP4.73
Rot. Bonds2

About 6,13-diethyl-2,3-dimethyl-9,10-bis(trifluoromethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6,13-diethyl-2,3-dimethyl-9,10-bis(trifluoromethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 130327533) has the molecular formula C22H16F6N2O4 and a molecular weight of 486.37 g/mol. Its IUPAC name is 6,13-diethyl-2,3-dimethyl-9,10-bis(trifluoromethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6,13-diethyl-2,3-dimethyl-9,10-bis(trifluoromethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID130327533
Molecular FormulaC22H16F6N2O4
Molecular Weight486.37 g/mol
Exact Mass486.10
IUPAC Name6,13-diethyl-2,3-dimethyl-9,10-bis(trifluoromethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCN1C(=O)c2c(C)c(C)c3c4c(c(C(F)(F)F)c(C(F)(F)F)c(c24)C1=O)C(=O)N(CC)C3=O
InChIInChI=1S/C22H16F6N2O4/c1-5-29-17(31)9-7(3)8(4)10-12-11(9)13(19(29)33)15(21(23,24)25)16(22(26,27)28)14(12)20(34)30(6-2)18(10)32/h5-6H2,1-4H3
InChIKeyNWNYZQNSYMPSBC-UHFFFAOYSA-N
XLogP4.73
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,13-diethyl-2,3-dimethyl-9,10-bis(trifluoromethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13-diethyl-2,3-dimethyl-9,10-bis(trifluoromethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6,13-diethyl-2,3-dimethyl-9,10-bis(trifluoromethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 130327533) is 6,13-diethyl-2,3-dimethyl-9,10-bis(trifluoromethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6,13-diethyl-2,3-dimethyl-9,10-bis(trifluoromethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6,13-diethyl-2,3-dimethyl-9,10-bis(trifluoromethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is CCN1C(=O)c2c(C)c(C)c3c4c(c(C(F)(F)F)c(C(F)(F)F)c(c24)C1=O)C(=O)N(CC)C3=O.
What is the InChIKey of 6,13-diethyl-2,3-dimethyl-9,10-bis(trifluoromethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is NWNYZQNSYMPSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N2O4/c1-5-29-17(31)9-7(3)8(4)10-12-11(9)13(19(29)33)15(21(23,24)25)16(22(26,27)28)14(12)20(34)30(6-2)18(10)32/h5-6H2,1-4H3.
What are the key properties of 6,13-diethyl-2,3-dimethyl-9,10-bis(trifluoromethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6,13-diethyl-2,3-dimethyl-9,10-bis(trifluoromethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 486.37 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-diethyl-2,3-dimethyl-9,10-bis(trifluoromethyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 130327533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).