[(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

C18H20N2O4 — CID 172896495

IUPAC[(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
SMILESO=C(c1ccc(-c2cnco2)cc1)N1CCO[C@H]2C[C@H](CO)C[C@@H]21
InChIInChI=1S/C18H20N2O4/c21-10-12-7-15-16(8-12)23-6-5-20(15)18(22)14-3-1-13(2-4-14)17-9-19-11-24-17/h1-4,9,11-12,15-16,21H,5-8,10H2/t12-,15+,16+/m1/s1
InChIKeyXRPUAFSEUWQXBY-KCXAZCMYSA-N
MW328.37 g/mol
LogP1.95
Rot. Bonds3

About [(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

[(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 (PubChem CID 172896495) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID172896495
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name[(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
SMILESO=C(c1ccc(-c2cnco2)cc1)N1CCO[C@H]2C[C@H](CO)C[C@@H]21
InChIInChI=1S/C18H20N2O4/c21-10-12-7-15-16(8-12)23-6-5-20(15)18(22)14-3-1-13(2-4-14)17-9-19-11-24-17/h1-4,9,11-12,15-16,21H,5-8,10H2/t12-,15+,16+/m1/s1
InChIKeyXRPUAFSEUWQXBY-KCXAZCMYSA-N
XLogP1.95
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(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
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
CID 154569432
[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 172896627
1-[4-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]pyrrolidin-2-one
CID 154567800
[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-benzothiazol-6-yl)methanone
CID 172896544
formic acid;methyl 5-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyridine-3-carboxylate
CID 154923169
[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 72864460
2-[4-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]-5-propyl-1H-pyrazol-3-one
CID 172897401
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]methanone
CID 154563739
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 154563691
(2-ethyl-2,5-dihydropyrrol-1-yl)-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 131902419
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 154563965

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1ccc(-c2cnco2)cc1)N1CCO[C@H]2C[C@H](CO)C[C@@H]21.
What is the InChIKey of [(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?
The InChIKey is XRPUAFSEUWQXBY-KCXAZCMYSA-N. The full InChI is InChI=1S/C18H20N2O4/c21-10-12-7-15-16(8-12)23-6-5-20(15)18(22)14-3-1-13(2-4-14)17-9-19-11-24-17/h1-4,9,11-12,15-16,21H,5-8,10H2/t12-,15+,16+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 328.37 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 172896495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).