[7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-8-ylmethanone

C21H24N2O3 — CID 134078285

IUPAC[7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-8-ylmethanone
SMILESC=CCOCC1CCC2C1OCCN2C(=O)c1cccc2cccnc12
InChIInChI=1S/C21H24N2O3/c1-2-12-25-14-16-8-9-18-20(16)26-13-11-23(18)21(24)17-7-3-5-15-6-4-10-22-19(15)17/h2-7,10,16,18,20H,1,8-9,11-14H2
InChIKeyUZNRPHKMSMDOCE-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.06
Rot. Bonds5

About [7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-8-ylmethanone

[7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-8-ylmethanone (PubChem CID 134078285) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is [7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-8-ylmethanone.

Molecular Properties

Compound Name[7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-8-ylmethanone
PubChem CID134078285
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name[7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-8-ylmethanone
SMILESC=CCOCC1CCC2C1OCCN2C(=O)c1cccc2cccnc12
InChIInChI=1S/C21H24N2O3/c1-2-12-25-14-16-8-9-18-20(16)26-13-11-23(18)21(24)17-7-3-5-15-6-4-10-22-19(15)17/h2-7,10,16,18,20H,1,8-9,11-14H2
InChIKeyUZNRPHKMSMDOCE-UHFFFAOYSA-N
XLogP3.06
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.06
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 [7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-8-ylmethanone with MolForge

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Related Compounds

[(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
[(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]-pyrazin-2-ylmethanone
CID 131644061
[(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
[(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
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
[2-(hydroxymethyl)morpholin-4-yl]-quinolin-8-ylmethanone
CID 81208124
[2-(bromomethyl)morpholin-4-yl]-quinolin-8-ylmethanone
CID 81211794
[2-(chloromethyl)azepan-1-yl]-quinolin-8-ylmethanone
CID 116639082
[2-(bromomethyl)azepan-1-yl]-quinolin-8-ylmethanone
CID 116639426
[(3R,3aR,7aS)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 124789820

Frequently Asked Questions

What is the IUPAC name of [7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-8-ylmethanone?
The IUPAC name of [7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-8-ylmethanone (CID 134078285) is [7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-8-ylmethanone.
What is the SMILES notation for [7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-8-ylmethanone?
The canonical SMILES for [7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-8-ylmethanone is C=CCOCC1CCC2C1OCCN2C(=O)c1cccc2cccnc12.
What is the InChIKey of [7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-8-ylmethanone?
The InChIKey is UZNRPHKMSMDOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-2-12-25-14-16-8-9-18-20(16)26-13-11-23(18)21(24)17-7-3-5-15-6-4-10-22-19(15)17/h2-7,10,16,18,20H,1,8-9,11-14H2.
What are the key properties of [7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-8-ylmethanone?
[7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-8-ylmethanone has a molecular weight of 352.43 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-8-ylmethanone is sourced from PubChem (CID 134078285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).