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

C25H33FN2O2 — CID 7069368

IUPAC(3R,3aR,4aS,8aR,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(F)cc5)CC4)[C@H]3C[C@@H]12
InChIInChI=1S/C25H33FN2O2/c1-17-4-3-9-25(2)15-23-20(14-22(17)25)21(24(29)30-23)16-27-10-12-28(13-11-27)19-7-5-18(26)6-8-19/h5-8,20-23H,1,3-4,9-16H2,2H3/t20-,21+,22+,23-,25-/m1/s1
InChIKeyDYNOLVYTIQFOGO-LEKAPFLCSA-N
MW412.55 g/mol
LogP4.26
Rot. Bonds3

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

(3R,3aR,4aS,8aR,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 7069368) has the molecular formula C25H33FN2O2 and a molecular weight of 412.55 g/mol. Its IUPAC name is (3R,3aR,4aS,8aR,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aR,4aS,8aR,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID7069368
Molecular FormulaC25H33FN2O2
Molecular Weight412.55 g/mol
Exact Mass412.25
IUPAC Name(3R,3aR,4aS,8aR,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(F)cc5)CC4)[C@H]3C[C@@H]12
InChIInChI=1S/C25H33FN2O2/c1-17-4-3-9-25(2)15-23-20(14-22(17)25)21(24(29)30-23)16-27-10-12-28(13-11-27)19-7-5-18(26)6-8-19/h5-8,20-23H,1,3-4,9-16H2,2H3/t20-,21+,22+,23-,25-/m1/s1
InChIKeyDYNOLVYTIQFOGO-LEKAPFLCSA-N
XLogP4.26
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 3563695
(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-phenylpiperazin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 7069554
(3R,3aS,4aS,8aR,9aR)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163069572
4-[4-[[(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]benzonitrile
CID 11870962
4-[4-[[(3S,3aS,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide
CID 163147280
(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 25427511
(3S,3aR,4aS,8aR,9aR)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11870706
(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
8a-methyl-5-methylidene-3-(morpholin-4-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 3837067
(3R,3aS,4aS,8aR,9aR)-3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 162882126
(3S,3aS,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163068653
(3R,3aS,4aR,8aR,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163078430

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4aS,8aR,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (3R,3aR,4aS,8aR,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (CID 7069368) is (3R,3aR,4aS,8aR,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aR,4aS,8aR,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (3R,3aR,4aS,8aR,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(F)cc5)CC4)[C@H]3C[C@@H]12.
What is the InChIKey of (3R,3aR,4aS,8aR,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is DYNOLVYTIQFOGO-LEKAPFLCSA-N. The full InChI is InChI=1S/C25H33FN2O2/c1-17-4-3-9-25(2)15-23-20(14-22(17)25)21(24(29)30-23)16-27-10-12-28(13-11-27)19-7-5-18(26)6-8-19/h5-8,20-23H,1,3-4,9-16H2,2H3/t20-,21+,22+,23-,25-/m1/s1.
What are the key properties of (3R,3aR,4aS,8aR,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
(3R,3aR,4aS,8aR,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one has a molecular weight of 412.55 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4aS,8aR,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 7069368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).