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

C22H10Cl4N4O3 — CID 124541810

IUPAC(7S,12E)-4-amino-7-(2,6-dichlorophenyl)-12-[(2,6-dichlorophenyl)methylidene]-11-oxo-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\c3c(Cl)cccc3Cl)n2-c2oc(N)nc2[C@@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C22H10Cl4N4O3/c23-11-3-1-4-12(24)9(11)7-15-21(31)32-19-10(8-27)16(17-13(25)5-2-6-14(17)26)18-20(30(15)19)33-22(28)29-18/h1-7,16H,(H2,28,29)/b15-7+/t16-/m0/s1
InChIKeyJRSPWUPDUAYMBV-NHKNYXOTSA-N
MW520.16 g/mol
LogP4.26
Rot. Bonds2

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

(7S,12E)-4-amino-7-(2,6-dichlorophenyl)-12-[(2,6-dichlorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile (PubChem CID 124541810) has the molecular formula C22H10Cl4N4O3 and a molecular weight of 520.16 g/mol. Its IUPAC name is (7S,12E)-4-amino-7-(2,6-dichlorophenyl)-12-[(2,6-dichlorophenyl)methylidene]-11-oxo-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-7-(2,6-dichlorophenyl)-12-[(2,6-dichlorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile
PubChem CID124541810
Molecular FormulaC22H10Cl4N4O3
Molecular Weight520.16 g/mol
Exact Mass517.95
IUPAC Name(7S,12E)-4-amino-7-(2,6-dichlorophenyl)-12-[(2,6-dichlorophenyl)methylidene]-11-oxo-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\c3c(Cl)cccc3Cl)n2-c2oc(N)nc2[C@@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C22H10Cl4N4O3/c23-11-3-1-4-12(24)9(11)7-15-21(31)32-19-10(8-27)16(17-13(25)5-2-6-14(17)26)18-20(30(15)19)33-22(28)29-18/h1-7,16H,(H2,28,29)/b15-7+/t16-/m0/s1
InChIKeyJRSPWUPDUAYMBV-NHKNYXOTSA-N
XLogP4.26
TPSA110.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.16
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7S,12E)-4-amino-7-(2,6-dichlorophenyl)-12-[(2,6-dichlorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile 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 (7S,12E)-4-amino-7-(2,6-dichlorophenyl)-12-[(2,6-dichlorophenyl)methylidene]-11-oxo-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-7-(2,6-dichlorophenyl)-12-[(2,6-dichlorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile (CID 124541810) is (7S,12E)-4-amino-7-(2,6-dichlorophenyl)-12-[(2,6-dichlorophenyl)methylidene]-11-oxo-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-7-(2,6-dichlorophenyl)-12-[(2,6-dichlorophenyl)methylidene]-11-oxo-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-7-(2,6-dichlorophenyl)-12-[(2,6-dichlorophenyl)methylidene]-11-oxo-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\c3c(Cl)cccc3Cl)n2-c2oc(N)nc2[C@@H]1c1c(Cl)cccc1Cl.
What is the InChIKey of (7S,12E)-4-amino-7-(2,6-dichlorophenyl)-12-[(2,6-dichlorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile?
The InChIKey is JRSPWUPDUAYMBV-NHKNYXOTSA-N. The full InChI is InChI=1S/C22H10Cl4N4O3/c23-11-3-1-4-12(24)9(11)7-15-21(31)32-19-10(8-27)16(17-13(25)5-2-6-14(17)26)18-20(30(15)19)33-22(28)29-18/h1-7,16H,(H2,28,29)/b15-7+/t16-/m0/s1.
What are the key properties of (7S,12E)-4-amino-7-(2,6-dichlorophenyl)-12-[(2,6-dichlorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile?
(7S,12E)-4-amino-7-(2,6-dichlorophenyl)-12-[(2,6-dichlorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile has a molecular weight of 520.16 g/mol, XLogP of 4.26, 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-7-(2,6-dichlorophenyl)-12-[(2,6-dichlorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile is sourced from PubChem (CID 124541810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).