(4aS,7R,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

C22H25F6N3O7 — CID 155849326

IUPAC(4aS,7R,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1CCO[C@H]2[C@H](Oc3cccnc3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O3.2C2HF3O2/c1-12-15(13(2)24-20-12)11-21-8-9-22-18-16(21)5-6-17(18)23-14-4-3-7-19-10-14;2*3-2(4,5)1(6)7/h3-4,7,10,16-18H,5-6,8-9,11H2,1-2H3;2*(H,6,7)/t16-,17+,18+;;/m0../s1
InChIKeyUQKDUIOMKWGVIL-REUUXSTESA-N
MW557.44 g/mol
LogP3.76
Rot. Bonds4

About (4aS,7R,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

(4aS,7R,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155849326) has the molecular formula C22H25F6N3O7 and a molecular weight of 557.44 g/mol. Its IUPAC name is (4aS,7R,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4aS,7R,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155849326
Molecular FormulaC22H25F6N3O7
Molecular Weight557.44 g/mol
Exact Mass557.16
IUPAC Name(4aS,7R,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1CCO[C@H]2[C@H](Oc3cccnc3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O3.2C2HF3O2/c1-12-15(13(2)24-20-12)11-21-8-9-22-18-16(21)5-6-17(18)23-14-4-3-7-19-10-14;2*3-2(4,5)1(6)7/h3-4,7,10,16-18H,5-6,8-9,11H2,1-2H3;2*(H,6,7)/t16-,17+,18+;;/m0../s1
InChIKeyUQKDUIOMKWGVIL-REUUXSTESA-N
XLogP3.76
TPSA135.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.44
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4aS,7R,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(4aS,7S,7aR)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155847233
(4aS,7R,7aR)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155832719
(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155842130
(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)-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
[(4aS,7S,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclopent-3-en-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827291
(4aS,7R,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365603
(4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97388179
(4aS,7S,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
CID 155849169
(3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155823799
[(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155847709
2-[[(4aS,7R,7aR)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 171696935

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4aS,7R,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 155849326) is (4aS,7R,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4aS,7R,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4aS,7R,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is Cc1noc(C)c1CN1CCO[C@H]2[C@H](Oc3cccnc3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,7R,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UQKDUIOMKWGVIL-REUUXSTESA-N. The full InChI is InChI=1S/C18H23N3O3.2C2HF3O2/c1-12-15(13(2)24-20-12)11-21-8-9-22-18-16(21)5-6-17(18)23-14-4-3-7-19-10-14;2*3-2(4,5)1(6)7/h3-4,7,10,16-18H,5-6,8-9,11H2,1-2H3;2*(H,6,7)/t16-,17+,18+;;/m0../s1.
What are the key properties of (4aS,7R,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
(4aS,7R,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 557.44 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155849326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).