[(4aS,7S,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone

C17H22N2O3 — CID 97365844

IUPAC[(4aS,7S,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone
SMILESC=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cncc(C)c1
InChIInChI=1S/C17H22N2O3/c1-3-7-21-15-5-4-14-16(15)22-8-6-19(14)17(20)13-9-12(2)10-18-11-13/h3,9-11,14-16H,1,4-8H2,2H3/t14-,15-,16+/m0/s1
InChIKeyCMVIHUDROZKOIL-HRCADAONSA-N
MW302.37 g/mol
LogP1.96
Rot. Bonds4

About [(4aS,7S,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone

[(4aS,7S,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone (PubChem CID 97365844) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is [(4aS,7S,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(4aS,7S,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone
PubChem CID97365844
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name[(4aS,7S,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone
SMILESC=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cncc(C)c1
InChIInChI=1S/C17H22N2O3/c1-3-7-21-15-5-4-14-16(15)22-8-6-19(14)17(20)13-9-12(2)10-18-11-13/h3,9-11,14-16H,1,4-8H2,2H3/t14-,15-,16+/m0/s1
InChIKeyCMVIHUDROZKOIL-HRCADAONSA-N
XLogP1.96
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4aS,7S,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone with MolForge

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Related Compounds

[(3S,3aS,7aR)-3-[2-(dimethylamino)ethoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 98777569
[(4aS,7S,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-methylindol-3-yl)methanone
CID 97365849
[(4aR,7R,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-benzofuran-2-yl)methanone
CID 124869693
[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone
CID 97365975
[(4aS,7S,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-benzothiophen-2-yl)methanone
CID 97365195
[(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 124822095
[(1R,6R,9R)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-pyridin-3-ylmethanone
CID 98811903
[(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(5-methyl-3-pyridinyl)methanone
CID 97486533
1-[(4aS,7R,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-fluoro-2-pyridinyl)ethanone
CID 131683806
1-[(4aS,7S,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopentylethanone
CID 97365183
[(3R,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 133142280
[(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

Frequently Asked Questions

What is the IUPAC name of [(4aS,7S,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone?
The IUPAC name of [(4aS,7S,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone (CID 97365844) is [(4aS,7S,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [(4aS,7S,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone?
The canonical SMILES for [(4aS,7S,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone is C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cncc(C)c1.
What is the InChIKey of [(4aS,7S,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone?
The InChIKey is CMVIHUDROZKOIL-HRCADAONSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-3-7-21-15-5-4-14-16(15)22-8-6-19(14)17(20)13-9-12(2)10-18-11-13/h3,9-11,14-16H,1,4-8H2,2H3/t14-,15-,16+/m0/s1.
What are the key properties of [(4aS,7S,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone?
[(4aS,7S,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone has a molecular weight of 302.37 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7S,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 97365844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).