(4aR,7S,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C15H17FN4O2S — CID 124808771

IUPAC(4aR,7S,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCc1nnc(N2CCO[C@@H]3[C@@H](Oc4ncccc4F)CC[C@H]32)s1
InChIInChI=1S/C15H17FN4O2S/c1-9-18-19-15(23-9)20-7-8-21-13-11(20)4-5-12(13)22-14-10(16)3-2-6-17-14/h2-3,6,11-13H,4-5,7-8H2,1H3/t11-,12+,13+/m1/s1
InChIKeyMRFJMKGJQAGFDM-AGIUHOORSA-N
MW336.39 g/mol
LogP2.20
Rot. Bonds3

About (4aR,7S,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aR,7S,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 124808771) has the molecular formula C15H17FN4O2S and a molecular weight of 336.39 g/mol. Its IUPAC name is (4aR,7S,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7S,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID124808771
Molecular FormulaC15H17FN4O2S
Molecular Weight336.39 g/mol
Exact Mass336.11
IUPAC Name(4aR,7S,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCc1nnc(N2CCO[C@@H]3[C@@H](Oc4ncccc4F)CC[C@H]32)s1
InChIInChI=1S/C15H17FN4O2S/c1-9-18-19-15(23-9)20-7-8-21-13-11(20)4-5-12(13)22-14-10(16)3-2-6-17-14/h2-3,6,11-13H,4-5,7-8H2,1H3/t11-,12+,13+/m1/s1
InChIKeyMRFJMKGJQAGFDM-AGIUHOORSA-N
XLogP2.20
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4aR,7S,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Launch Full Analysis

Related Compounds

(4aR,7S,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124809258
(4aS,7R,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97388192
(4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124795508
(3S,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(6-methylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97364853
[(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
[(4aR,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 134690027
[(4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone
CID 124793765
[(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155827282
(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;dihydrochloride
CID 155844078
1-[(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid
CID 155834385
(4aR,7S,7aS)-7-pyridin-3-yloxy-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124909882
(4aS,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155862093

Frequently Asked Questions

What is the IUPAC name of (4aR,7S,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aR,7S,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 124808771) is (4aR,7S,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aR,7S,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aR,7S,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is Cc1nnc(N2CCO[C@@H]3[C@@H](Oc4ncccc4F)CC[C@H]32)s1.
What is the InChIKey of (4aR,7S,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is MRFJMKGJQAGFDM-AGIUHOORSA-N. The full InChI is InChI=1S/C15H17FN4O2S/c1-9-18-19-15(23-9)20-7-8-21-13-11(20)4-5-12(13)22-14-10(16)3-2-6-17-14/h2-3,6,11-13H,4-5,7-8H2,1H3/t11-,12+,13+/m1/s1.
What are the key properties of (4aR,7S,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aR,7S,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 336.39 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 124808771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).