(2R,12bR)-3'-methyl-1'-(tritritiomethyl)spiro[1,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine-2,4'-1,3-diazinane]-2'-one

C20H25N3O2 — CID 91827340

IUPAC(2R,12bR)-3'-methyl-1'-(tritritiomethyl)spiro[1,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine-2,4'-1,3-diazinane]-2'-one
SMILES[3H]C([3H])([3H])N1CC[C@@]2(CCN3CCc4c(oc5ccccc45)[C@H]3C2)N(C)C1=O
InChIInChI=1S/C20H25N3O2/c1-21-11-8-20(22(2)19(21)24)9-12-23-10-7-15-14-5-3-4-6-17(14)25-18(15)16(23)13-20/h3-6,16H,7-13H2,1-2H3/t16-,20+/m1/s1/i1T3
InChIKeyJRDUBBHIPPPSLP-NFEZXYISSA-N
MW345.46 g/mol
LogP3.25
Rot. Bonds1

About (2R,12bR)-3'-methyl-1'-(tritritiomethyl)spiro[1,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine-2,4'-1,3-diazinane]-2'-one

(2R,12bR)-3'-methyl-1'-(tritritiomethyl)spiro[1,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine-2,4'-1,3-diazinane]-2'-one (PubChem CID 91827340) has the molecular formula C20H25N3O2 and a molecular weight of 345.46 g/mol. Its IUPAC name is (2R,12bR)-3'-methyl-1'-(tritritiomethyl)spiro[1,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine-2,4'-1,3-diazinane]-2'-one.

Molecular Properties

Compound Name(2R,12bR)-3'-methyl-1'-(tritritiomethyl)spiro[1,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine-2,4'-1,3-diazinane]-2'-one
PubChem CID91827340
Molecular FormulaC20H25N3O2
Molecular Weight345.46 g/mol
Exact Mass345.22
IUPAC Name(2R,12bR)-3'-methyl-1'-(tritritiomethyl)spiro[1,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine-2,4'-1,3-diazinane]-2'-one
SMILES[3H]C([3H])([3H])N1CC[C@@]2(CCN3CCc4c(oc5ccccc45)[C@H]3C2)N(C)C1=O
InChIInChI=1S/C20H25N3O2/c1-21-11-8-20(22(2)19(21)24)9-12-23-10-7-15-14-5-3-4-6-17(14)25-18(15)16(23)13-20/h3-6,16H,7-13H2,1-2H3/t16-,20+/m1/s1/i1T3
InChIKeyJRDUBBHIPPPSLP-NFEZXYISSA-N
XLogP3.25
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,12bR)-3'-methyl-1'-(tritritiomethyl)spiro[1,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine-2,4'-1,3-diazinane]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,12bR)-3'-methyl-1'-(tritritiomethyl)spiro[1,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine-2,4'-1,3-diazinane]-2'-one?
The IUPAC name of (2R,12bR)-3'-methyl-1'-(tritritiomethyl)spiro[1,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine-2,4'-1,3-diazinane]-2'-one (CID 91827340) is (2R,12bR)-3'-methyl-1'-(tritritiomethyl)spiro[1,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine-2,4'-1,3-diazinane]-2'-one.
What is the SMILES notation for (2R,12bR)-3'-methyl-1'-(tritritiomethyl)spiro[1,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine-2,4'-1,3-diazinane]-2'-one?
The canonical SMILES for (2R,12bR)-3'-methyl-1'-(tritritiomethyl)spiro[1,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine-2,4'-1,3-diazinane]-2'-one is [3H]C([3H])([3H])N1CC[C@@]2(CCN3CCc4c(oc5ccccc45)[C@H]3C2)N(C)C1=O.
What is the InChIKey of (2R,12bR)-3'-methyl-1'-(tritritiomethyl)spiro[1,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine-2,4'-1,3-diazinane]-2'-one?
The InChIKey is JRDUBBHIPPPSLP-NFEZXYISSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-21-11-8-20(22(2)19(21)24)9-12-23-10-7-15-14-5-3-4-6-17(14)25-18(15)16(23)13-20/h3-6,16H,7-13H2,1-2H3/t16-,20+/m1/s1/i1T3.
What are the key properties of (2R,12bR)-3'-methyl-1'-(tritritiomethyl)spiro[1,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine-2,4'-1,3-diazinane]-2'-one?
(2R,12bR)-3'-methyl-1'-(tritritiomethyl)spiro[1,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine-2,4'-1,3-diazinane]-2'-one has a molecular weight of 345.46 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,12bR)-3'-methyl-1'-(tritritiomethyl)spiro[1,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine-2,4'-1,3-diazinane]-2'-one is sourced from PubChem (CID 91827340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).