(5aS,8aR)-4-(cyclopentylmethyl)-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine

C13H24N2O — CID 125201705

IUPAC(5aS,8aR)-4-(cyclopentylmethyl)-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine
SMILESC1CCC(CN2CCO[C@H]3CNC[C@H]3C2)C1
InChIInChI=1S/C13H24N2O/c1-2-4-11(3-1)9-15-5-6-16-13-8-14-7-12(13)10-15/h11-14H,1-10H2/t12-,13-/m0/s1
InChIKeyVFLNSXFFGRZZKN-STQMWFEESA-N
MW224.35 g/mol
LogP1.10
Rot. Bonds2

About (5aS,8aR)-4-(cyclopentylmethyl)-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine

(5aS,8aR)-4-(cyclopentylmethyl)-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine (PubChem CID 125201705) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is (5aS,8aR)-4-(cyclopentylmethyl)-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aS,8aR)-4-(cyclopentylmethyl)-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine
PubChem CID125201705
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name(5aS,8aR)-4-(cyclopentylmethyl)-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine
SMILESC1CCC(CN2CCO[C@H]3CNC[C@H]3C2)C1
InChIInChI=1S/C13H24N2O/c1-2-4-11(3-1)9-15-5-6-16-13-8-14-7-12(13)10-15/h11-14H,1-10H2/t12-,13-/m0/s1
InChIKeyVFLNSXFFGRZZKN-STQMWFEESA-N
XLogP1.10
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclohexyl-4-(piperidin-4-ylmethyl)morpholine
CID 120852973
1-[(5aR,8aR)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopentylethanone
CID 124788316
(3aS,7aS)-5-(cyclopropylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine
CID 124910290
2-(bromomethyl)-4-(cyclopentylmethyl)morpholine
CID 81212858
2-tert-butyl-4-(piperidin-3-ylmethyl)morpholine
CID 120858117
1-[(5aR,8aR)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-methylsulfonylethanone
CID 124782945
3-cyclohexyl-1-(cyclohexylmethyl)piperidine
CID 143571203
5-(piperidin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 146558610
2-(azetidin-3-yl)-4-propylmorpholine
CID 172596990
(4aR,7aS)-4-(cyclopropylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
CID 130608443
4-(cyclopropylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
CID 131137093
4-(cyclohexylmethyl)morpholine
CID 641545

Frequently Asked Questions

What is the IUPAC name of (5aS,8aR)-4-(cyclopentylmethyl)-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine?
The IUPAC name of (5aS,8aR)-4-(cyclopentylmethyl)-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine (CID 125201705) is (5aS,8aR)-4-(cyclopentylmethyl)-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine.
What is the SMILES notation for (5aS,8aR)-4-(cyclopentylmethyl)-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine?
The canonical SMILES for (5aS,8aR)-4-(cyclopentylmethyl)-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine is C1CCC(CN2CCO[C@H]3CNC[C@H]3C2)C1.
What is the InChIKey of (5aS,8aR)-4-(cyclopentylmethyl)-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is VFLNSXFFGRZZKN-STQMWFEESA-N. The full InChI is InChI=1S/C13H24N2O/c1-2-4-11(3-1)9-15-5-6-16-13-8-14-7-12(13)10-15/h11-14H,1-10H2/t12-,13-/m0/s1.
What are the key properties of (5aS,8aR)-4-(cyclopentylmethyl)-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine?
(5aS,8aR)-4-(cyclopentylmethyl)-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 224.35 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aR)-4-(cyclopentylmethyl)-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 125201705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).