(10aR)-9-[(3,3-difluorocyclopentyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one

C16H26F2N2O — CID 178108646

IUPAC(10aR)-9-[(3,3-difluorocyclopentyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
SMILESCN(C1CCCC(=O)N2CCC[C@@H]2C1)C1CCC(F)(F)C1
InChIInChI=1S/C16H26F2N2O/c1-19(14-7-8-16(17,18)11-14)12-4-2-6-15(21)20-9-3-5-13(20)10-12/h12-14H,2-11H2,1H3/t12?,13-,14?/m1/s1
InChIKeyXYZRZNHPRNSYOV-ROKHWSDSSA-N
MW300.39 g/mol
LogP3.04
Rot. Bonds2

About (10aR)-9-[(3,3-difluorocyclopentyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one

(10aR)-9-[(3,3-difluorocyclopentyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one (PubChem CID 178108646) has the molecular formula C16H26F2N2O and a molecular weight of 300.39 g/mol. Its IUPAC name is (10aR)-9-[(3,3-difluorocyclopentyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one.

Molecular Properties

Compound Name(10aR)-9-[(3,3-difluorocyclopentyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
PubChem CID178108646
Molecular FormulaC16H26F2N2O
Molecular Weight300.39 g/mol
Exact Mass300.20
IUPAC Name(10aR)-9-[(3,3-difluorocyclopentyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
SMILESCN(C1CCCC(=O)N2CCC[C@@H]2C1)C1CCC(F)(F)C1
InChIInChI=1S/C16H26F2N2O/c1-19(14-7-8-16(17,18)11-14)12-4-2-6-15(21)20-9-3-5-13(20)10-12/h12-14H,2-11H2,1H3/t12?,13-,14?/m1/s1
InChIKeyXYZRZNHPRNSYOV-ROKHWSDSSA-N
XLogP3.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (10aR)-9-[(3,3-difluorocyclopentyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one with MolForge

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Launch Full Analysis

Related Compounds

(9aR)-8-(dimethylamino)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 177476822
(3S,9S,10aR)-9-[[(1S)-3,3-difluorocyclopentyl]-methylamino]-3-[(6R)-6-methyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
CID 178108579
(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
(8aR)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11051727
2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11789283
8-methyl-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 118636069
(10aS)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
CID 86313694
1-(4,4-dimethylcyclohexyl)pyrrolidin-2-one
CID 130233518
(8R,9aS)-8-hydroxy-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 172908007
1-cyclodecylpyrrolidin-2-one
CID 138507623
(9aS)-8-tert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one
CID 135039748
azane;1-cyclohexylpyrrolidin-2-one
CID 172723863

Frequently Asked Questions

What is the IUPAC name of (10aR)-9-[(3,3-difluorocyclopentyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The IUPAC name of (10aR)-9-[(3,3-difluorocyclopentyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one (CID 178108646) is (10aR)-9-[(3,3-difluorocyclopentyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one.
What is the SMILES notation for (10aR)-9-[(3,3-difluorocyclopentyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The canonical SMILES for (10aR)-9-[(3,3-difluorocyclopentyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one is CN(C1CCCC(=O)N2CCC[C@@H]2C1)C1CCC(F)(F)C1.
What is the InChIKey of (10aR)-9-[(3,3-difluorocyclopentyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The InChIKey is XYZRZNHPRNSYOV-ROKHWSDSSA-N. The full InChI is InChI=1S/C16H26F2N2O/c1-19(14-7-8-16(17,18)11-14)12-4-2-6-15(21)20-9-3-5-13(20)10-12/h12-14H,2-11H2,1H3/t12?,13-,14?/m1/s1.
What are the key properties of (10aR)-9-[(3,3-difluorocyclopentyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
(10aR)-9-[(3,3-difluorocyclopentyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one has a molecular weight of 300.39 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-9-[(3,3-difluorocyclopentyl)-methylamino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one is sourced from PubChem (CID 178108646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).