(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)

C23H29F6N3O7 — CID 155837621

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;bis(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;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155837621) has the molecular formula C23H29F6N3O7 and a molecular weight of 573.49 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;bis(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;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155837621
• Molecular Formula: C23H29F6N3O7
• Molecular Weight: 573.49 g/mol
• Exact Mass: 573.19
• 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;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CN2CCO[C@H]3[C@H](OCCCn4cccn4)CC[C@@H]32)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H27N3O3.2C2HF3O2/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;2*3-2(4,5)1(6)7/h2,4-5,8-9,17-19H,3,6-7,10-14H2,1H3;2*(H,6,7)/t17-,18+,19+;;/m0../s1
• InChIKey: XKWFHFUYIWPWPC-BCRDTSKCSA-N
• XLogP: 3.89
• TPSA: 127.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.49
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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;bis(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;bis(2,2,2-trifluoroacetic acid) (CID 155837621) 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;bis(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;bis(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;bis(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.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;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XKWFHFUYIWPWPC-BCRDTSKCSA-N. The full InChI is InChI=1S/C19H27N3O3.2C2HF3O2/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;2*3-2(4,5)1(6)7/h2,4-5,8-9,17-19H,3,6-7,10-14H2,1H3;2*(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;bis(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;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.49 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155837621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).