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

C17H8ClF3N4O2 — CID 127025504

IUPAC5-[(E)-(4-chlorophenyl)methylideneamino]-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESO=c1c2oc3nc(C(F)(F)F)ccc3c2ncn1/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H8ClF3N4O2/c18-10-3-1-9(2-4-10)7-23-25-8-22-13-11-5-6-12(17(19,20)21)24-15(11)27-14(13)16(25)26/h1-8H/b23-7+
InChIKeyCMYKYBANPVKKSR-HCGXMYGOSA-N
MW392.72 g/mol
LogP4.09
Rot. Bonds2

About 5-[(E)-(4-chlorophenyl)methylideneamino]-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)-(4-chlorophenyl)methylideneamino]-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 127025504) has the molecular formula C17H8ClF3N4O2 and a molecular weight of 392.72 g/mol. Its IUPAC name is 5-[(E)-(4-chlorophenyl)methylideneamino]-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)-(4-chlorophenyl)methylideneamino]-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 CID127025504
Molecular FormulaC17H8ClF3N4O2
Molecular Weight392.72 g/mol
Exact Mass392.03
IUPAC Name5-[(E)-(4-chlorophenyl)methylideneamino]-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESO=c1c2oc3nc(C(F)(F)F)ccc3c2ncn1/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H8ClF3N4O2/c18-10-3-1-9(2-4-10)7-23-25-8-22-13-11-5-6-12(17(19,20)21)24-15(11)27-14(13)16(25)26/h1-8H/b23-7+
InChIKeyCMYKYBANPVKKSR-HCGXMYGOSA-N
XLogP4.09
TPSA73.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.72
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(4-chlorophenyl)methylideneamino]-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)-(4-chlorophenyl)methylideneamino]-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 127025504) is 5-[(E)-(4-chlorophenyl)methylideneamino]-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)-(4-chlorophenyl)methylideneamino]-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)-(4-chlorophenyl)methylideneamino]-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 O=c1c2oc3nc(C(F)(F)F)ccc3c2ncn1/N=C/c1ccc(Cl)cc1.
What is the InChIKey of 5-[(E)-(4-chlorophenyl)methylideneamino]-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 CMYKYBANPVKKSR-HCGXMYGOSA-N. The full InChI is InChI=1S/C17H8ClF3N4O2/c18-10-3-1-9(2-4-10)7-23-25-8-22-13-11-5-6-12(17(19,20)21)24-15(11)27-14(13)16(25)26/h1-8H/b23-7+.
What are the key properties of 5-[(E)-(4-chlorophenyl)methylideneamino]-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)-(4-chlorophenyl)methylideneamino]-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 392.72 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(4-chlorophenyl)methylideneamino]-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 127025504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).