(4R,4aS,7aR,12bR)-4a,9-dinitroso-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C16H15N3O4 — CID 118951864

IUPAC(4R,4aS,7aR,12bR)-4a,9-dinitroso-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESO=Nc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(N=O)[C@@H](C2)NCC[C@]314
InChIInChI=1S/C16H15N3O4/c20-10-3-4-16(19-22)11-7-8-1-2-9(18-21)13-12(8)15(16,5-6-17-11)14(10)23-13/h1-2,11,14,17H,3-7H2/t11-,14+,15+,16-/m1/s1
InChIKeyIKIRPSGMBAGSGX-IPOQPSJVSA-N
MW313.31 g/mol
LogP1.87
Rot. Bonds2

About (4R,4aS,7aR,12bR)-4a,9-dinitroso-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aS,7aR,12bR)-4a,9-dinitroso-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 118951864) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is (4R,4aS,7aR,12bR)-4a,9-dinitroso-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aS,7aR,12bR)-4a,9-dinitroso-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID118951864
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name(4R,4aS,7aR,12bR)-4a,9-dinitroso-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESO=Nc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(N=O)[C@@H](C2)NCC[C@]314
InChIInChI=1S/C16H15N3O4/c20-10-3-4-16(19-22)11-7-8-1-2-9(18-21)13-12(8)15(16,5-6-17-11)14(10)23-13/h1-2,11,14,17H,3-7H2/t11-,14+,15+,16-/m1/s1
InChIKeyIKIRPSGMBAGSGX-IPOQPSJVSA-N
XLogP1.87
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R,4aS,7aR,12bR)-4a,9-dinitroso-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bR)-4a,9-dinitroso-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aS,7aR,12bR)-4a,9-dinitroso-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 118951864) is (4R,4aS,7aR,12bR)-4a,9-dinitroso-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aS,7aR,12bR)-4a,9-dinitroso-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aS,7aR,12bR)-4a,9-dinitroso-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is O=Nc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(N=O)[C@@H](C2)NCC[C@]314.
What is the InChIKey of (4R,4aS,7aR,12bR)-4a,9-dinitroso-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is IKIRPSGMBAGSGX-IPOQPSJVSA-N. The full InChI is InChI=1S/C16H15N3O4/c20-10-3-4-16(19-22)11-7-8-1-2-9(18-21)13-12(8)15(16,5-6-17-11)14(10)23-13/h1-2,11,14,17H,3-7H2/t11-,14+,15+,16-/m1/s1.
What are the key properties of (4R,4aS,7aR,12bR)-4a,9-dinitroso-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aS,7aR,12bR)-4a,9-dinitroso-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 313.31 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aR,12bR)-4a,9-dinitroso-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 118951864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).