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

C25H34FN2O3+ — CID 7069615

IUPAC(3R,3aR,4aR,5R,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8a-methylspiro[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](C[NH+]3CCN(c4ccccc4F)CC3)C(=O)O[C@@H]1C2
InChIInChI=1S/C25H33FN2O3/c1-24-7-4-8-25(16-30-25)22(24)13-17-18(23(29)31-21(17)14-24)15-27-9-11-28(12-10-27)20-6-3-2-5-19(20)26/h2-3,5-6,17-18,21-22H,4,7-16H2,1H3/p+1/t17-,18+,21-,22-,24-,25+/m1/s1
InChIKeyNTIBRLUAJIGIPI-MOWNWVOXSA-O
MW429.56 g/mol
LogP2.06
Rot. Bonds3

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

(3R,3aR,4aR,5R,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (PubChem CID 7069615) has the molecular formula C25H34FN2O3+ and a molecular weight of 429.56 g/mol. Its IUPAC name is (3R,3aR,4aR,5R,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.

Molecular Properties

Compound Name(3R,3aR,4aR,5R,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
PubChem CID7069615
Molecular FormulaC25H34FN2O3+
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Name(3R,3aR,4aR,5R,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8a-methylspiro[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](C[NH+]3CCN(c4ccccc4F)CC3)C(=O)O[C@@H]1C2
InChIInChI=1S/C25H33FN2O3/c1-24-7-4-8-25(16-30-25)22(24)13-17-18(23(29)31-21(17)14-24)15-27-9-11-28(12-10-27)20-6-3-2-5-19(20)26/h2-3,5-6,17-18,21-22H,4,7-16H2,1H3/p+1/t17-,18+,21-,22-,24-,25+/m1/s1
InChIKeyNTIBRLUAJIGIPI-MOWNWVOXSA-O
XLogP2.06
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,3aR,4aR,5R,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8a-methylspiro[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-(2-fluorophenyl)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 163069774
(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
(3S,3aR,4aS,5R,8aR,9aR)-8a-methyl-3-[(4-methylpiperidin-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
CID 11917435
(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
(3S,3aR,4aR,5S,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 11876560
(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
(3S,3aR,4aS,5R,8aR,9aR)-3-[[(4-fluorophenyl)methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11876711
(3S,3aR,4aR,5R,8aR,9aR)-3-[[benzyl(methyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11875705
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
[(3R,3aR,4aS,5R,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl-(2-phenylethyl)azanium
CID 7078290
(3S,3aR,4aR,5S,8aR,9aR)-3-[[4-(3,4-dichlorophenyl)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 40872743

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4aR,5R,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The IUPAC name of (3R,3aR,4aR,5R,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-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 7069615) is (3R,3aR,4aR,5R,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8a-methylspiro[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,3aR,4aR,5R,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The canonical SMILES for (3R,3aR,4aR,5R,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8a-methylspiro[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](C[NH+]3CCN(c4ccccc4F)CC3)C(=O)O[C@@H]1C2.
What is the InChIKey of (3R,3aR,4aR,5R,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The InChIKey is NTIBRLUAJIGIPI-MOWNWVOXSA-O. The full InChI is InChI=1S/C25H33FN2O3/c1-24-7-4-8-25(16-30-25)22(24)13-17-18(23(29)31-21(17)14-24)15-27-9-11-28(12-10-27)20-6-3-2-5-19(20)26/h2-3,5-6,17-18,21-22H,4,7-16H2,1H3/p+1/t17-,18+,21-,22-,24-,25+/m1/s1.
What are the key properties of (3R,3aR,4aR,5R,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
(3R,3aR,4aR,5R,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one has a molecular weight of 429.56 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4aR,5R,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is sourced from PubChem (CID 7069615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).