[(4aS,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone

C17H22N2O3 — CID 97403483

IUPAC[(4aS,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone
SMILESC=CCOC[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccccn1
InChIInChI=1S/C17H22N2O3/c1-2-10-21-12-13-6-7-15-16(13)22-11-9-19(15)17(20)14-5-3-4-8-18-14/h2-5,8,13,15-16H,1,6-7,9-12H2/t13-,15-,16-/m0/s1
InChIKeyBPIAYRWXKCOXSF-BPUTZDHNSA-N
MW302.37 g/mol
LogP1.90
Rot. Bonds5

About [(4aS,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone

[(4aS,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone (PubChem CID 97403483) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is [(4aS,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(4aS,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone
PubChem CID97403483
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name[(4aS,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone
SMILESC=CCOC[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccccn1
InChIInChI=1S/C17H22N2O3/c1-2-10-21-12-13-6-7-15-16(13)22-11-9-19(15)17(20)14-5-3-4-8-18-14/h2-5,8,13,15-16H,1,6-7,9-12H2/t13-,15-,16-/m0/s1
InChIKeyBPIAYRWXKCOXSF-BPUTZDHNSA-N
XLogP1.90
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4aS,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone with MolForge

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Related Compounds

[7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone
CID 131644061
[(4aR,7aR)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-4-ylmethanone
CID 133136249
[7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-8-ylmethanone
CID 134078285
[(4aR,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3,4-difluorophenyl)methanone
CID 124869052
[(4aS,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 133142594
[(4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827340
N-[2-[(4aS,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]acetamide
CID 131662836
[(4aS,7R,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone
CID 97403531
[(4aS,7S,7aR)-7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone
CID 124520938
[(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-thiazol-4-yl)methanone
CID 97366039
[(4aS,7R,7aR)-7-[(pyrimidin-2-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(thiadiazol-4-yl)methanone
CID 97403585
[(4aS,6R,7aR)-6-(pyridin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone
CID 124790230

Frequently Asked Questions

What is the IUPAC name of [(4aS,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(4aS,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone (CID 97403483) is [(4aS,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(4aS,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(4aS,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone is C=CCOC[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccccn1.
What is the InChIKey of [(4aS,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone?
The InChIKey is BPIAYRWXKCOXSF-BPUTZDHNSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-2-10-21-12-13-6-7-15-16(13)22-11-9-19(15)17(20)14-5-3-4-8-18-14/h2-5,8,13,15-16H,1,6-7,9-12H2/t13-,15-,16-/m0/s1.
What are the key properties of [(4aS,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone?
[(4aS,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone has a molecular weight of 302.37 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 97403483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).