(5aS,8aS)-3-[(5aS,8aR)-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-7-yl]-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine

C24H44N2O2 — CID 170062957

IUPAC(5aS,8aS)-3-[(5aS,8aR)-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-7-yl]-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine
SMILESCC(C)(C)N1CC(C2C[C@H]3OCCCN(C(C)(C)C)[C@H]3C2)CO[C@H]2CCC[C@@H]21
InChIInChI=1S/C24H44N2O2/c1-23(2,3)25-11-8-12-27-22-14-17(13-20(22)25)18-15-26(24(4,5)6)19-9-7-10-21(19)28-16-18/h17-22H,7-16H2,1-6H3/t17?,18?,19-,20-,21-,22+/m0/s1
InChIKeyQJQUJXTXOXXKOD-KWVZWOLDSA-N
MW392.63 g/mol
LogP4.32
Rot. Bonds1

About (5aS,8aS)-3-[(5aS,8aR)-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-7-yl]-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine

(5aS,8aS)-3-[(5aS,8aR)-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-7-yl]-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine (PubChem CID 170062957) has the molecular formula C24H44N2O2 and a molecular weight of 392.63 g/mol. Its IUPAC name is (5aS,8aS)-3-[(5aS,8aR)-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-7-yl]-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine.

Molecular Properties

Compound Name(5aS,8aS)-3-[(5aS,8aR)-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-7-yl]-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine
PubChem CID170062957
Molecular FormulaC24H44N2O2
Molecular Weight392.63 g/mol
Exact Mass392.34
IUPAC Name(5aS,8aS)-3-[(5aS,8aR)-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-7-yl]-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine
SMILESCC(C)(C)N1CC(C2C[C@H]3OCCCN(C(C)(C)C)[C@H]3C2)CO[C@H]2CCC[C@@H]21
InChIInChI=1S/C24H44N2O2/c1-23(2,3)25-11-8-12-27-22-14-17(13-20(22)25)18-15-26(24(4,5)6)19-9-7-10-21(19)28-16-18/h17-22H,7-16H2,1-6H3/t17?,18?,19-,20-,21-,22+/m0/s1
InChIKeyQJQUJXTXOXXKOD-KWVZWOLDSA-N
XLogP4.32
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.63
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aS,8aS)-3-[(5aS,8aR)-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-7-yl]-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine with MolForge

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Related Compounds

1-tert-butyl-2-cyclohexylpyrrolidine
CID 155770261
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylpropanoic acid
CID 82235576
6-tert-butyl-8,9-di(propan-2-yl)-6-azabicyclo[3.2.2]nonane
CID 58450094
(2S)-N-[(1R,3S)-3-cyclopropylcyclohexyl]-2-[(2S)-oxolan-2-yl]morpholine-4-carboxamide
CID 97068623
(2S,3aS,6aS)-1,2-ditert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole;(2S,3aS,7aS)-1,2-ditert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 159306478
1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)propan-2-amine
CID 131201727
2-(oxiran-2-yl)oxolane
CID 18759351
(4aR,7aR)-4-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 170523770
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2,2-dimethylpropan-1-amine
CID 62259048
[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(4-tert-butylphenyl)methanone
CID 94487129
3-chloro-2,2-dimethyl-1-[2-(oxan-2-yl)pyrrolidin-1-yl]propan-1-one
CID 165478019
3,4-ditert-butyl-3-azabicyclo[4.1.0]heptane
CID 126576784

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-3-[(5aS,8aR)-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-7-yl]-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine?
The IUPAC name of (5aS,8aS)-3-[(5aS,8aR)-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-7-yl]-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine (CID 170062957) is (5aS,8aS)-3-[(5aS,8aR)-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-7-yl]-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine.
What is the SMILES notation for (5aS,8aS)-3-[(5aS,8aR)-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-7-yl]-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine?
The canonical SMILES for (5aS,8aS)-3-[(5aS,8aR)-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-7-yl]-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine is CC(C)(C)N1CC(C2C[C@H]3OCCCN(C(C)(C)C)[C@H]3C2)CO[C@H]2CCC[C@@H]21.
What is the InChIKey of (5aS,8aS)-3-[(5aS,8aR)-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-7-yl]-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine?
The InChIKey is QJQUJXTXOXXKOD-KWVZWOLDSA-N. The full InChI is InChI=1S/C24H44N2O2/c1-23(2,3)25-11-8-12-27-22-14-17(13-20(22)25)18-15-26(24(4,5)6)19-9-7-10-21(19)28-16-18/h17-22H,7-16H2,1-6H3/t17?,18?,19-,20-,21-,22+/m0/s1.
What are the key properties of (5aS,8aS)-3-[(5aS,8aR)-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-7-yl]-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine?
(5aS,8aS)-3-[(5aS,8aR)-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-7-yl]-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine has a molecular weight of 392.63 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-3-[(5aS,8aR)-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-7-yl]-5-tert-butyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine is sourced from PubChem (CID 170062957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).