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

C18H20N2O3 — CID 95770737

IUPAC[(5aS,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2cnco2)cc1)N1CCCO[C@H]2CCC[C@@H]21
InChIInChI=1S/C18H20N2O3/c21-18(20-9-2-10-22-16-4-1-3-15(16)20)14-7-5-13(6-8-14)17-11-19-12-23-17/h5-8,11-12,15-16H,1-4,9-10H2/t15-,16-/m0/s1
InChIKeyQFHDGWITZYSIFQ-HOTGVXAUSA-N
MW312.37 g/mol
LogP3.13
Rot. Bonds2

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

[(5aS,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone (PubChem CID 95770737) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is [(5aS,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[(5aS,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
PubChem CID95770737
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name[(5aS,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2cnco2)cc1)N1CCCO[C@H]2CCC[C@@H]21
InChIInChI=1S/C18H20N2O3/c21-18(20-9-2-10-22-16-4-1-3-15(16)20)14-7-5-13(6-8-14)17-11-19-12-23-17/h5-8,11-12,15-16H,1-4,9-10H2/t15-,16-/m0/s1
InChIKeyQFHDGWITZYSIFQ-HOTGVXAUSA-N
XLogP3.13
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 172896495
[4-(1,3-oxazol-5-yl)phenyl]-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 94616600
[2-(3-bromophenyl)pyrrolidin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 55888696
[4-(1,3-oxazol-5-yl)phenyl]-(2-phenyl-1,4-oxazepan-4-yl)methanone
CID 138998156
[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 95605719
[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(4-tert-butylphenyl)methanone
CID 94487129
(2-ethyl-2,5-dihydropyrrol-1-yl)-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 131902419
N,N-dimethyl-1-[4-(1,3-oxazol-5-yl)benzoyl]piperidine-3-carboxamide
CID 47085209
N-cyclopropyl-N-methyl-4-(1,3-oxazol-5-yl)benzamide
CID 47413926
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-bromo-3-pyridinyl)methanone
CID 66462936
(3S,4S)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952551
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(4-fluorophenyl)-3-pyridinyl]methanone
CID 163390072

Frequently Asked Questions

What is the IUPAC name of [(5aS,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone?
The IUPAC name of [(5aS,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone (CID 95770737) is [(5aS,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone.
What is the SMILES notation for [(5aS,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone?
The canonical SMILES for [(5aS,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone is O=C(c1ccc(-c2cnco2)cc1)N1CCCO[C@H]2CCC[C@@H]21.
What is the InChIKey of [(5aS,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone?
The InChIKey is QFHDGWITZYSIFQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H20N2O3/c21-18(20-9-2-10-22-16-4-1-3-15(16)20)14-7-5-13(6-8-14)17-11-19-12-23-17/h5-8,11-12,15-16H,1-4,9-10H2/t15-,16-/m0/s1.
What are the key properties of [(5aS,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone?
[(5aS,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone has a molecular weight of 312.37 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone is sourced from PubChem (CID 95770737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).