(4aS,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

C20H20F7N3O6S — CID 127021338

IUPAC(4aS,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccnc1O[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1nccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18FN3O2S.2C2HF3O2/c17-11-2-1-5-19-16(11)22-13-4-3-12-15(13)21-8-7-20(12)10-14-18-6-9-23-14;2*3-2(4,5)1(6)7/h1-2,5-6,9,12-13,15H,3-4,7-8,10H2;2*(H,6,7)/t12-,13+,15+;;/m0../s1
InChIKeyXRVINKYDLXRKMM-NEGDTNHASA-N
MW563.45 g/mol
LogP3.75
Rot. Bonds4

About (4aS,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

(4aS,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021338) has the molecular formula C20H20F7N3O6S and a molecular weight of 563.45 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(1,3-thiazol-2-ylmethyl)-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)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021338
Molecular FormulaC20H20F7N3O6S
Molecular Weight563.45 g/mol
Exact Mass563.10
IUPAC Name(4aS,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccnc1O[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1nccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18FN3O2S.2C2HF3O2/c17-11-2-1-5-19-16(11)22-13-4-3-12-15(13)21-8-7-20(12)10-14-18-6-9-23-14;2*3-2(4,5)1(6)7/h1-2,5-6,9,12-13,15H,3-4,7-8,10H2;2*(H,6,7)/t12-,13+,15+;;/m0../s1
InChIKeyXRVINKYDLXRKMM-NEGDTNHASA-N
XLogP3.75
TPSA122.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.45
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4aS,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(1,3-thiazol-2-ylmethyl)-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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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(1,3-thiazol-2-ylmethyl)-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)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 127021338) is (4aS,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(1,3-thiazol-2-ylmethyl)-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)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(1,3-thiazol-2-ylmethyl)-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)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is Fc1cccnc1O[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1nccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XRVINKYDLXRKMM-NEGDTNHASA-N. The full InChI is InChI=1S/C16H18FN3O2S.2C2HF3O2/c17-11-2-1-5-19-16(11)22-13-4-3-12-15(13)21-8-7-20(12)10-14-18-6-9-23-14;2*3-2(4,5)1(6)7/h1-2,5-6,9,12-13,15H,3-4,7-8,10H2;2*(H,6,7)/t12-,13+,15+;;/m0../s1.
What are the key properties of (4aS,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
(4aS,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 563.45 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).