(7S,12E)-4-amino-11-oxo-7-[3-(trifluoromethyl)phenyl]-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile

C24H12F6N4O3 — CID 124541821

IUPAC(7S,12E)-4-amino-11-oxo-7-[3-(trifluoromethyl)phenyl]-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile
SMILESN#CC1=c2oc(=O)/c(=C\c3cccc(C(F)(F)F)c3)n2-c2oc(N)nc2[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H12F6N4O3/c25-23(26,27)13-5-1-3-11(7-13)8-16-21(35)36-19-15(10-31)17(18-20(34(16)19)37-22(32)33-18)12-4-2-6-14(9-12)24(28,29)30/h1-9,17H,(H2,32,33)/b16-8+/t17-/m0/s1
InChIKeyUTZXKLIMYWNNLB-BDBSJLECSA-N
MW518.37 g/mol
LogP3.69
Rot. Bonds2

About (7S,12E)-4-amino-11-oxo-7-[3-(trifluoromethyl)phenyl]-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile

(7S,12E)-4-amino-11-oxo-7-[3-(trifluoromethyl)phenyl]-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile (PubChem CID 124541821) has the molecular formula C24H12F6N4O3 and a molecular weight of 518.37 g/mol. Its IUPAC name is (7S,12E)-4-amino-11-oxo-7-[3-(trifluoromethyl)phenyl]-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile.

Molecular Properties

Compound Name(7S,12E)-4-amino-11-oxo-7-[3-(trifluoromethyl)phenyl]-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile
PubChem CID124541821
Molecular FormulaC24H12F6N4O3
Molecular Weight518.37 g/mol
Exact Mass518.08
IUPAC Name(7S,12E)-4-amino-11-oxo-7-[3-(trifluoromethyl)phenyl]-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile
SMILESN#CC1=c2oc(=O)/c(=C\c3cccc(C(F)(F)F)c3)n2-c2oc(N)nc2[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H12F6N4O3/c25-23(26,27)13-5-1-3-11(7-13)8-16-21(35)36-19-15(10-31)17(18-20(34(16)19)37-22(32)33-18)12-4-2-6-14(9-12)24(28,29)30/h1-9,17H,(H2,32,33)/b16-8+/t17-/m0/s1
InChIKeyUTZXKLIMYWNNLB-BDBSJLECSA-N
XLogP3.69
TPSA110.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7S,12E)-4-amino-11-oxo-7-[3-(trifluoromethyl)phenyl]-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile?
The IUPAC name of (7S,12E)-4-amino-11-oxo-7-[3-(trifluoromethyl)phenyl]-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile (CID 124541821) is (7S,12E)-4-amino-11-oxo-7-[3-(trifluoromethyl)phenyl]-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile.
What is the SMILES notation for (7S,12E)-4-amino-11-oxo-7-[3-(trifluoromethyl)phenyl]-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile?
The canonical SMILES for (7S,12E)-4-amino-11-oxo-7-[3-(trifluoromethyl)phenyl]-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile is N#CC1=c2oc(=O)/c(=C\c3cccc(C(F)(F)F)c3)n2-c2oc(N)nc2[C@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (7S,12E)-4-amino-11-oxo-7-[3-(trifluoromethyl)phenyl]-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile?
The InChIKey is UTZXKLIMYWNNLB-BDBSJLECSA-N. The full InChI is InChI=1S/C24H12F6N4O3/c25-23(26,27)13-5-1-3-11(7-13)8-16-21(35)36-19-15(10-31)17(18-20(34(16)19)37-22(32)33-18)12-4-2-6-14(9-12)24(28,29)30/h1-9,17H,(H2,32,33)/b16-8+/t17-/m0/s1.
What are the key properties of (7S,12E)-4-amino-11-oxo-7-[3-(trifluoromethyl)phenyl]-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile?
(7S,12E)-4-amino-11-oxo-7-[3-(trifluoromethyl)phenyl]-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile has a molecular weight of 518.37 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,12E)-4-amino-11-oxo-7-[3-(trifluoromethyl)phenyl]-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile is sourced from PubChem (CID 124541821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).