2,3,9-trifluoro-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone

C16H7F3N2O4 — CID 58151043

IUPAC2,3,9-trifluoro-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
SMILESCN1C(=O)c2cc(F)c3c4c(c(F)c(F)c(c24)C1=O)C(=O)N(C)C3=O
InChIInChI=1S/C16H7F3N2O4/c1-20-13(22)4-3-5(17)7-8-6(4)9(15(20)24)11(18)12(19)10(8)16(25)21(2)14(7)23/h3H,1-2H3
InChIKeyHTVAZAUKBNKEFG-UHFFFAOYSA-N
MW348.24 g/mol
LogP1.71
Rot. Bonds

About 2,3,9-trifluoro-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone

2,3,9-trifluoro-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (PubChem CID 58151043) has the molecular formula C16H7F3N2O4 and a molecular weight of 348.24 g/mol. Its IUPAC name is 2,3,9-trifluoro-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name2,3,9-trifluoro-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
PubChem CID58151043
Molecular FormulaC16H7F3N2O4
Molecular Weight348.24 g/mol
Exact Mass348.04
IUPAC Name2,3,9-trifluoro-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
SMILESCN1C(=O)c2cc(F)c3c4c(c(F)c(F)c(c24)C1=O)C(=O)N(C)C3=O
InChIInChI=1S/C16H7F3N2O4/c1-20-13(22)4-3-5(17)7-8-6(4)9(15(20)24)11(18)12(19)10(8)16(25)21(2)14(7)23/h3H,1-2H3
InChIKeyHTVAZAUKBNKEFG-UHFFFAOYSA-N
XLogP1.71
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3,9-trifluoro-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,9-trifluoro-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The IUPAC name of 2,3,9-trifluoro-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (CID 58151043) is 2,3,9-trifluoro-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 2,3,9-trifluoro-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 2,3,9-trifluoro-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone is CN1C(=O)c2cc(F)c3c4c(c(F)c(F)c(c24)C1=O)C(=O)N(C)C3=O.
What is the InChIKey of 2,3,9-trifluoro-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The InChIKey is HTVAZAUKBNKEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F3N2O4/c1-20-13(22)4-3-5(17)7-8-6(4)9(15(20)24)11(18)12(19)10(8)16(25)21(2)14(7)23/h3H,1-2H3.
What are the key properties of 2,3,9-trifluoro-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
2,3,9-trifluoro-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone has a molecular weight of 348.24 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,9-trifluoro-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 58151043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).