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

C18H10N4O5 — CID 28977677

IUPAC(7S,12E)-4-amino-7-(furan-2-yl)-12-(furan-2-ylmethylidene)-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\c3ccco3)n2-c2oc(N)nc2[C@H]1c1ccco1
InChIInChI=1S/C18H10N4O5/c19-8-10-13(12-4-2-6-25-12)14-16(27-18(20)21-14)22-11(17(23)26-15(10)22)7-9-3-1-5-24-9/h1-7,13H,(H2,20,21)/b11-7+/t13-/m1/s1
InChIKeyAZDSMQFYUAETLK-SVTZGKHISA-N
MW362.30 g/mol
LogP0.84
Rot. Bonds2

About (7S,12E)-4-amino-7-(furan-2-yl)-12-(furan-2-ylmethylidene)-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-(furan-2-yl)-12-(furan-2-ylmethylidene)-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile (PubChem CID 28977677) has the molecular formula C18H10N4O5 and a molecular weight of 362.30 g/mol. Its IUPAC name is (7S,12E)-4-amino-7-(furan-2-yl)-12-(furan-2-ylmethylidene)-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-(furan-2-yl)-12-(furan-2-ylmethylidene)-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile
PubChem CID28977677
Molecular FormulaC18H10N4O5
Molecular Weight362.30 g/mol
Exact Mass362.07
IUPAC Name(7S,12E)-4-amino-7-(furan-2-yl)-12-(furan-2-ylmethylidene)-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\c3ccco3)n2-c2oc(N)nc2[C@H]1c1ccco1
InChIInChI=1S/C18H10N4O5/c19-8-10-13(12-4-2-6-25-12)14-16(27-18(20)21-14)22-11(17(23)26-15(10)22)7-9-3-1-5-24-9/h1-7,13H,(H2,20,21)/b11-7+/t13-/m1/s1
InChIKeyAZDSMQFYUAETLK-SVTZGKHISA-N
XLogP0.84
TPSA137.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (7S,12E)-4-amino-7-(furan-2-yl)-12-(furan-2-ylmethylidene)-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-(furan-2-yl)-12-(furan-2-ylmethylidene)-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-(furan-2-yl)-12-(furan-2-ylmethylidene)-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile (CID 28977677) is (7S,12E)-4-amino-7-(furan-2-yl)-12-(furan-2-ylmethylidene)-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-(furan-2-yl)-12-(furan-2-ylmethylidene)-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-(furan-2-yl)-12-(furan-2-ylmethylidene)-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\c3ccco3)n2-c2oc(N)nc2[C@H]1c1ccco1.
What is the InChIKey of (7S,12E)-4-amino-7-(furan-2-yl)-12-(furan-2-ylmethylidene)-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile?
The InChIKey is AZDSMQFYUAETLK-SVTZGKHISA-N. The full InChI is InChI=1S/C18H10N4O5/c19-8-10-13(12-4-2-6-25-12)14-16(27-18(20)21-14)22-11(17(23)26-15(10)22)7-9-3-1-5-24-9/h1-7,13H,(H2,20,21)/b11-7+/t13-/m1/s1.
What are the key properties of (7S,12E)-4-amino-7-(furan-2-yl)-12-(furan-2-ylmethylidene)-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-(furan-2-yl)-12-(furan-2-ylmethylidene)-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 362.30 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,12E)-4-amino-7-(furan-2-yl)-12-(furan-2-ylmethylidene)-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 28977677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).