5-[(E)-benzylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C18H11F3N4O2 — CID 127025509

IUPAC5-[(E)-benzylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1nc2c(oc3nc(C(F)(F)F)ccc32)c(=O)n1/N=C/c1ccccc1
InChIInChI=1S/C18H11F3N4O2/c1-10-23-14-12-7-8-13(18(19,20)21)24-16(12)27-15(14)17(26)25(10)22-9-11-5-3-2-4-6-11/h2-9H,1H3/b22-9+
InChIKeyOPTFWLMRVIXKAC-LSFURLLWSA-N
MW372.31 g/mol
LogP3.75
Rot. Bonds2

About 5-[(E)-benzylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

5-[(E)-benzylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 127025509) has the molecular formula C18H11F3N4O2 and a molecular weight of 372.31 g/mol. Its IUPAC name is 5-[(E)-benzylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name5-[(E)-benzylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID127025509
Molecular FormulaC18H11F3N4O2
Molecular Weight372.31 g/mol
Exact Mass372.08
IUPAC Name5-[(E)-benzylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1nc2c(oc3nc(C(F)(F)F)ccc32)c(=O)n1/N=C/c1ccccc1
InChIInChI=1S/C18H11F3N4O2/c1-10-23-14-12-7-8-13(18(19,20)21)24-16(12)27-15(14)17(26)25(10)22-9-11-5-3-2-4-6-11/h2-9H,1H3/b22-9+
InChIKeyOPTFWLMRVIXKAC-LSFURLLWSA-N
XLogP3.75
TPSA73.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[(E)-benzylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-benzylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 5-[(E)-benzylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 127025509) is 5-[(E)-benzylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 5-[(E)-benzylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 5-[(E)-benzylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1nc2c(oc3nc(C(F)(F)F)ccc32)c(=O)n1/N=C/c1ccccc1.
What is the InChIKey of 5-[(E)-benzylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is OPTFWLMRVIXKAC-LSFURLLWSA-N. The full InChI is InChI=1S/C18H11F3N4O2/c1-10-23-14-12-7-8-13(18(19,20)21)24-16(12)27-15(14)17(26)25(10)22-9-11-5-3-2-4-6-11/h2-9H,1H3/b22-9+.
What are the key properties of 5-[(E)-benzylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
5-[(E)-benzylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 372.31 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-benzylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 127025509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).