[(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid

C20H21F3N2O5 — CID 155852952

IUPAC[(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccnc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2O3.C2HF3O2/c1-22-16-7-6-15-17(16)23-11-10-20(15)18(21)13-8-9-19-14-5-3-2-4-12(13)14;3-2(4,5)1(6)7/h2-5,8-9,15-17H,6-7,10-11H2,1H3;(H,6,7)/t15-,16-,17+;/m0./s1
InChIKeyWQCQYXLAOKDCNK-JDFMPCBTSA-N
MW426.39 g/mol
LogP2.89
Rot. Bonds2

About [(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid

[(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155852952) has the molecular formula C20H21F3N2O5 and a molecular weight of 426.39 g/mol. Its IUPAC name is [(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155852952
Molecular FormulaC20H21F3N2O5
Molecular Weight426.39 g/mol
Exact Mass426.14
IUPAC Name[(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccnc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2O3.C2HF3O2/c1-22-16-7-6-15-17(16)23-11-10-20(15)18(21)13-8-9-19-14-5-3-2-4-12(13)14;3-2(4,5)1(6)7/h2-5,8-9,15-17H,6-7,10-11H2,1H3;(H,6,7)/t15-,16-,17+;/m0./s1
InChIKeyWQCQYXLAOKDCNK-JDFMPCBTSA-N
XLogP2.89
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155841408
[(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155824187
[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-quinolin-4-ylmethanone
CID 98811723
[(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 97365768
[(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155848742
[(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155845055
[(4aS,7R,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 171692402
[(4aS,7R,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155853544
[(4aR,7R,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-naphthalen-2-ylmethanone
CID 124792115
[(4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827340
[(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155849076
[(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

Frequently Asked Questions

What is the IUPAC name of [(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155852952) is [(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid is CO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccnc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of [(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is WQCQYXLAOKDCNK-JDFMPCBTSA-N. The full InChI is InChI=1S/C18H20N2O3.C2HF3O2/c1-22-16-7-6-15-17(16)23-11-10-20(15)18(21)13-8-9-19-14-5-3-2-4-12(13)14;3-2(4,5)1(6)7/h2-5,8-9,15-17H,6-7,10-11H2,1H3;(H,6,7)/t15-,16-,17+;/m0./s1.
What are the key properties of [(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 426.39 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).