[(4aS,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone

C16H24N4O3 — CID 124520952

IUPAC[(4aS,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCO[C@@H]2[C@H](Cn3cnnc3)CC[C@@H]21
InChIInChI=1S/C16H24N4O3/c21-16(12-3-6-22-7-4-12)20-5-8-23-15-13(1-2-14(15)20)9-19-10-17-18-11-19/h10-15H,1-9H2/t13-,14-,15+/m0/s1
InChIKeyYCYCSAKJIIQMCM-SOUVJXGZSA-N
MW320.39 g/mol
LogP0.71
Rot. Bonds3

About [(4aS,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone

[(4aS,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone (PubChem CID 124520952) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is [(4aS,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(4aS,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone
PubChem CID124520952
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name[(4aS,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCO[C@@H]2[C@H](Cn3cnnc3)CC[C@@H]21
InChIInChI=1S/C16H24N4O3/c21-16(12-3-6-22-7-4-12)20-5-8-23-15-13(1-2-14(15)20)9-19-10-17-18-11-19/h10-15H,1-9H2/t13-,14-,15+/m0/s1
InChIKeyYCYCSAKJIIQMCM-SOUVJXGZSA-N
XLogP0.71
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4aS,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone with MolForge

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Related Compounds

[(4aR,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone
CID 124520951
pyrrolidin-1-yl-[7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
CID 131642715
[(4aR,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrrolidin-1-ylmethanone
CID 124520949
[(4aR,7S,7aR)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-2-yl)methanone
CID 124787865
[(4aS,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone
CID 97380765
[(4aS,7S,7aR)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-2-yl)methanone
CID 124787866
(4aS,7S,7aR)-4-(furan-2-ylmethyl)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124797449
(4aR,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124782362
2-methoxy-1-[7-(methoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanone
CID 155875992
[(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 127022939
oxan-4-yl-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131662729
[(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclopentylmethanone
CID 97388264

Frequently Asked Questions

What is the IUPAC name of [(4aS,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(4aS,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone (CID 124520952) is [(4aS,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(4aS,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(4aS,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CCO[C@@H]2[C@H](Cn3cnnc3)CC[C@@H]21.
What is the InChIKey of [(4aS,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone?
The InChIKey is YCYCSAKJIIQMCM-SOUVJXGZSA-N. The full InChI is InChI=1S/C16H24N4O3/c21-16(12-3-6-22-7-4-12)20-5-8-23-15-13(1-2-14(15)20)9-19-10-17-18-11-19/h10-15H,1-9H2/t13-,14-,15+/m0/s1.
What are the key properties of [(4aS,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone?
[(4aS,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone has a molecular weight of 320.39 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 124520952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).