(10aR)-9-[(3-fluorocyclobutyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;4-azaspiro[2.4]heptane-4-carbaldehyde;(3Z)-hexa-1,3,5-triene;methane

C29H48FN3O2 — CID 178108431

IUPAC(10aR)-9-[(3-fluorocyclobutyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;4-azaspiro[2.4]heptane-4-carbaldehyde;(3Z)-hexa-1,3,5-triene;methane
SMILESC.C=C/C=C\C=C.CN(C1CC(F)C1)C1CCCC(=O)N2CCC[C@@H]2C1.O=CN1CCCC12CC2
InChIInChI=1S/C15H25FN2O.C7H11NO.C6H8.CH4/c1-17(14-8-11(16)9-14)12-4-2-6-15(19)18-7-3-5-13(18)10-12;9-6-8-5-1-2-7(8)3-4-7;1-3-5-6-4-2;/h11-14H,2-10H2,1H3;6H,1-5H2;3-6H,1-2H2;1H4/b;;6-5-;/t11?,12?,13-,14?;;;/m1.../s1
InChIKeyIYWDVXZMRCFGGS-BMZDFVKHSA-N
MW489.72 g/mol
LogP5.67
Rot. Bonds5

About (10aR)-9-[(3-fluorocyclobutyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;4-azaspiro[2.4]heptane-4-carbaldehyde;(3Z)-hexa-1,3,5-triene;methane

(10aR)-9-[(3-fluorocyclobutyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;4-azaspiro[2.4]heptane-4-carbaldehyde;(3Z)-hexa-1,3,5-triene;methane (PubChem CID 178108431) has the molecular formula C29H48FN3O2 and a molecular weight of 489.72 g/mol. Its IUPAC name is (10aR)-9-[(3-fluorocyclobutyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;4-azaspiro[2.4]heptane-4-carbaldehyde;(3Z)-hexa-1,3,5-triene;methane.

Molecular Properties

Compound Name(10aR)-9-[(3-fluorocyclobutyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;4-azaspiro[2.4]heptane-4-carbaldehyde;(3Z)-hexa-1,3,5-triene;methane
PubChem CID178108431
Molecular FormulaC29H48FN3O2
Molecular Weight489.72 g/mol
Exact Mass489.37
IUPAC Name(10aR)-9-[(3-fluorocyclobutyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;4-azaspiro[2.4]heptane-4-carbaldehyde;(3Z)-hexa-1,3,5-triene;methane
SMILESC.C=C/C=C\C=C.CN(C1CC(F)C1)C1CCCC(=O)N2CCC[C@@H]2C1.O=CN1CCCC12CC2
InChIInChI=1S/C15H25FN2O.C7H11NO.C6H8.CH4/c1-17(14-8-11(16)9-14)12-4-2-6-15(19)18-7-3-5-13(18)10-12;9-6-8-5-1-2-7(8)3-4-7;1-3-5-6-4-2;/h11-14H,2-10H2,1H3;6H,1-5H2;3-6H,1-2H2;1H4/b;;6-5-;/t11?,12?,13-,14?;;;/m1.../s1
InChIKeyIYWDVXZMRCFGGS-BMZDFVKHSA-N
XLogP5.67
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.72
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (10aR)-9-[(3-fluorocyclobutyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;4-azaspiro[2.4]heptane-4-carbaldehyde;(3Z)-hexa-1,3,5-triene;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10aR)-9-[(3-fluorocyclobutyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;4-azaspiro[2.4]heptane-4-carbaldehyde;(3Z)-hexa-1,3,5-triene;methane?
The IUPAC name of (10aR)-9-[(3-fluorocyclobutyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;4-azaspiro[2.4]heptane-4-carbaldehyde;(3Z)-hexa-1,3,5-triene;methane (CID 178108431) is (10aR)-9-[(3-fluorocyclobutyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;4-azaspiro[2.4]heptane-4-carbaldehyde;(3Z)-hexa-1,3,5-triene;methane.
What is the SMILES notation for (10aR)-9-[(3-fluorocyclobutyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;4-azaspiro[2.4]heptane-4-carbaldehyde;(3Z)-hexa-1,3,5-triene;methane?
The canonical SMILES for (10aR)-9-[(3-fluorocyclobutyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;4-azaspiro[2.4]heptane-4-carbaldehyde;(3Z)-hexa-1,3,5-triene;methane is C.C=C/C=C\C=C.CN(C1CC(F)C1)C1CCCC(=O)N2CCC[C@@H]2C1.O=CN1CCCC12CC2.
What is the InChIKey of (10aR)-9-[(3-fluorocyclobutyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;4-azaspiro[2.4]heptane-4-carbaldehyde;(3Z)-hexa-1,3,5-triene;methane?
The InChIKey is IYWDVXZMRCFGGS-BMZDFVKHSA-N. The full InChI is InChI=1S/C15H25FN2O.C7H11NO.C6H8.CH4/c1-17(14-8-11(16)9-14)12-4-2-6-15(19)18-7-3-5-13(18)10-12;9-6-8-5-1-2-7(8)3-4-7;1-3-5-6-4-2;/h11-14H,2-10H2,1H3;6H,1-5H2;3-6H,1-2H2;1H4/b;;6-5-;/t11?,12?,13-,14?;;;/m1.../s1.
What are the key properties of (10aR)-9-[(3-fluorocyclobutyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;4-azaspiro[2.4]heptane-4-carbaldehyde;(3Z)-hexa-1,3,5-triene;methane?
(10aR)-9-[(3-fluorocyclobutyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;4-azaspiro[2.4]heptane-4-carbaldehyde;(3Z)-hexa-1,3,5-triene;methane has a molecular weight of 489.72 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-9-[(3-fluorocyclobutyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;4-azaspiro[2.4]heptane-4-carbaldehyde;(3Z)-hexa-1,3,5-triene;methane is sourced from PubChem (CID 178108431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).