[(5aS,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]methanone

C18H22N2O3 — CID 95980444

IUPAC[(5aS,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]methanone
SMILESO=C(C1=NO[C@H](c2ccccc2)C1)N1CCCO[C@@H]2CCC[C@@H]21
InChIInChI=1S/C18H22N2O3/c21-18(20-10-5-11-22-16-9-4-8-15(16)20)14-12-17(23-19-14)13-6-2-1-3-7-13/h1-3,6-7,15-17H,4-5,8-12H2/t15-,16+,17-/m0/s1
InChIKeyINDUEYXUNTXQRK-BBWFWOEESA-N
MW314.38 g/mol
LogP2.67
Rot. Bonds2

About [(5aS,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]methanone

[(5aS,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]methanone (PubChem CID 95980444) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is [(5aS,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[(5aS,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]methanone
PubChem CID95980444
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name[(5aS,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]methanone
SMILESO=C(C1=NO[C@H](c2ccccc2)C1)N1CCCO[C@@H]2CCC[C@@H]21
InChIInChI=1S/C18H22N2O3/c21-18(20-10-5-11-22-16-9-4-8-15(16)20)14-12-17(23-19-14)13-6-2-1-3-7-13/h1-3,6-7,15-17H,4-5,8-12H2/t15-,16+,17-/m0/s1
InChIKeyINDUEYXUNTXQRK-BBWFWOEESA-N
XLogP2.67
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(5aS,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5aS,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]methanone?
The IUPAC name of [(5aS,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]methanone (CID 95980444) is [(5aS,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for [(5aS,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [(5aS,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]methanone is O=C(C1=NO[C@H](c2ccccc2)C1)N1CCCO[C@@H]2CCC[C@@H]21.
What is the InChIKey of [(5aS,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]methanone?
The InChIKey is INDUEYXUNTXQRK-BBWFWOEESA-N. The full InChI is InChI=1S/C18H22N2O3/c21-18(20-10-5-11-22-16-9-4-8-15(16)20)14-12-17(23-19-14)13-6-2-1-3-7-13/h1-3,6-7,15-17H,4-5,8-12H2/t15-,16+,17-/m0/s1.
What are the key properties of [(5aS,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]methanone?
[(5aS,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]methanone has a molecular weight of 314.38 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 95980444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).