(3R,3aS,4aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

C26H33F3N2O3 — CID 125384316

IUPAC(3R,3aS,4aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESC[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@H](CN3CCN(c4cccc(C(F)(F)F)c4)CC3)C(=O)O[C@@H]1C2
InChIInChI=1S/C26H33F3N2O3/c1-24-6-3-7-25(16-33-25)22(24)13-19-20(23(32)34-21(19)14-24)15-30-8-10-31(11-9-30)18-5-2-4-17(12-18)26(27,28)29/h2,4-5,12,19-22H,3,6-11,13-16H2,1H3/t19-,20-,21+,22+,24+,25-/m0/s1
InChIKeyFQIIHRRVNVYASB-OHLCYODYSA-N
MW478.56 g/mol
LogP4.35
Rot. Bonds3

About (3R,3aS,4aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

(3R,3aS,4aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (PubChem CID 125384316) has the molecular formula C26H33F3N2O3 and a molecular weight of 478.56 g/mol. Its IUPAC name is (3R,3aS,4aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.

Molecular Properties

Compound Name(3R,3aS,4aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
PubChem CID125384316
Molecular FormulaC26H33F3N2O3
Molecular Weight478.56 g/mol
Exact Mass478.24
IUPAC Name(3R,3aS,4aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESC[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@H](CN3CCN(c4cccc(C(F)(F)F)c4)CC3)C(=O)O[C@@H]1C2
InChIInChI=1S/C26H33F3N2O3/c1-24-6-3-7-25(16-33-25)22(24)13-19-20(23(32)34-21(19)14-24)15-30-8-10-31(11-9-30)18-5-2-4-17(12-18)26(27,28)29/h2,4-5,12,19-22H,3,6-11,13-16H2,1H3/t19-,20-,21+,22+,24+,25-/m0/s1
InChIKeyFQIIHRRVNVYASB-OHLCYODYSA-N
XLogP4.35
TPSA45.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3R,3aS,4aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one with MolForge

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Related Compounds

(3S,3aS,4aS,5R,8aR,9aR)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 163057660
(3aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one chloride
CID 44660725
(3R,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-[(4-phenylpiperazin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 7070130
(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 25426503
(3R,3aR,4aS,5R,8aR,9aR)-8a-methyl-3-(pyrrolidin-1-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 7094126
(3R,3aR,4aR,5R,8aR,9aR)-3-[(4-ethylpiperazin-1-yl)methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 28636919
(3S,3aR,4aR,5S,8aR,9aR)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 40872735
(3R,3aR,4aR,5S,8aR,9aR)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 25427305
4-[4-[(8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl)methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide
CID 163164627
(3R,3aR,4aR,5R,8aR,9aR)-3-[[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 124867277
(3R,3aS,8aR,9aR)-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163064409
8a-methyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 4839338

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The IUPAC name of (3R,3aS,4aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (CID 125384316) is (3R,3aS,4aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.
What is the SMILES notation for (3R,3aS,4aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The canonical SMILES for (3R,3aS,4aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@H](CN3CCN(c4cccc(C(F)(F)F)c4)CC3)C(=O)O[C@@H]1C2.
What is the InChIKey of (3R,3aS,4aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The InChIKey is FQIIHRRVNVYASB-OHLCYODYSA-N. The full InChI is InChI=1S/C26H33F3N2O3/c1-24-6-3-7-25(16-33-25)22(24)13-19-20(23(32)34-21(19)14-24)15-30-8-10-31(11-9-30)18-5-2-4-17(12-18)26(27,28)29/h2,4-5,12,19-22H,3,6-11,13-16H2,1H3/t19-,20-,21+,22+,24+,25-/m0/s1.
What are the key properties of (3R,3aS,4aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
(3R,3aS,4aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one has a molecular weight of 478.56 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is sourced from PubChem (CID 125384316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).