(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

C21H28F3N3O5 — CID 171695644

IUPAC(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCO[C@H]3[C@H](OCCCn4cccn4)CC[C@@H]32)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O3.C2HF3O2/c1-15-4-5-16(25-15)14-21-11-13-24-19-17(21)6-7-18(19)23-12-3-10-22-9-2-8-20-22;3-2(4,5)1(6)7/h2,4-5,8-9,17-19H,3,6-7,10-14H2,1H3;(H,6,7)/t17-,18+,19+;/m0./s1
InChIKeyNADONNYTYYKPFB-JQPLGUQCSA-N
MW459.47 g/mol
LogP3.26
Rot. Bonds7

About (4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 171695644) has the molecular formula C21H28F3N3O5 and a molecular weight of 459.47 g/mol. Its IUPAC name is (4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID171695644
Molecular FormulaC21H28F3N3O5
Molecular Weight459.47 g/mol
Exact Mass459.20
IUPAC Name(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCO[C@H]3[C@H](OCCCn4cccn4)CC[C@@H]32)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O3.C2HF3O2/c1-15-4-5-16(25-15)14-21-11-13-24-19-17(21)6-7-18(19)23-12-3-10-22-9-2-8-20-22;3-2(4,5)1(6)7/h2,4-5,8-9,17-19H,3,6-7,10-14H2,1H3;(H,6,7)/t17-,18+,19+;/m0./s1
InChIKeyNADONNYTYYKPFB-JQPLGUQCSA-N
XLogP3.26
TPSA89.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155837621
(4aS,7R,7aR)-4-benzyl-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171693663
(4aS,7S,7aR)-7-ethoxy-4-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155828784
(4aS,7S,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97366001
2-[[(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 97365493
(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 171689666
(4aS,7S,7aR)-4-(furan-2-ylmethyl)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155841790
(4aS,7S,7aR)-4-[(4,5-dimethylfuran-2-yl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155849121
(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380518
(4aS,7R,7aR)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127021662
(4aS,7R,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
CID 155837478
(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155835093

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 171695644) is (4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCO[C@H]3[C@H](OCCCn4cccn4)CC[C@@H]32)o1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is NADONNYTYYKPFB-JQPLGUQCSA-N. The full InChI is InChI=1S/C19H27N3O3.C2HF3O2/c1-15-4-5-16(25-15)14-21-11-13-24-19-17(21)6-7-18(19)23-12-3-10-22-9-2-8-20-22;3-2(4,5)1(6)7/h2,4-5,8-9,17-19H,3,6-7,10-14H2,1H3;(H,6,7)/t17-,18+,19+;/m0./s1.
What are the key properties of (4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 459.47 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171695644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).