(3S,3aR,5S,8aR,9aR)-3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C23H30FNO2 — CID 6575573

IUPAC(3S,3aR,5S,8aR,9aR)-3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCc4ccc(F)cc4)[C@H]3C=C12
InChIInChI=1S/C23H30FNO2/c1-15-4-3-10-23(2)13-21-18(12-20(15)23)19(22(26)27-21)14-25-11-9-16-5-7-17(24)8-6-16/h5-8,12,15,18-19,21,25H,3-4,9-11,13-14H2,1-2H3/t15-,18+,19+,21+,23+/m0/s1
InChIKeyFFSNVRAKSCJUEN-LOHSHHQESA-N
MW371.50 g/mol
LogP4.27
Rot. Bonds5

About (3S,3aR,5S,8aR,9aR)-3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3S,3aR,5S,8aR,9aR)-3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 6575573) has the molecular formula C23H30FNO2 and a molecular weight of 371.50 g/mol. Its IUPAC name is (3S,3aR,5S,8aR,9aR)-3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aR,5S,8aR,9aR)-3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID6575573
Molecular FormulaC23H30FNO2
Molecular Weight371.50 g/mol
Exact Mass371.23
IUPAC Name(3S,3aR,5S,8aR,9aR)-3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCc4ccc(F)cc4)[C@H]3C=C12
InChIInChI=1S/C23H30FNO2/c1-15-4-3-10-23(2)13-21-18(12-20(15)23)19(22(26)27-21)14-25-11-9-16-5-7-17(24)8-6-16/h5-8,12,15,18-19,21,25H,3-4,9-11,13-14H2,1-2H3/t15-,18+,19+,21+,23+/m0/s1
InChIKeyFFSNVRAKSCJUEN-LOHSHHQESA-N
XLogP4.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3804515
3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
CID 4965515
(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11874263
3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 4310439
(3S,3aR,5R,8aR,9aS)-3-[[3-(dibutylamino)propylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 51666792
(3R,3aS,5R,8aS,9aR)-5,8a-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163072094
4-[(5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]-1,2-oxazolidin-3-one
CID 3707659
[(3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-benzyl-methylazanium
CID 7091590
(1S,3R,4R,5S,8R,10R,14S)-5-[[2-(4-fluorophenyl)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 11876813
3-[[2-(4-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
CID 4838324
(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11872718
(3S,3aS,5R,8aS,9aR)-3-[[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163071986

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,5S,8aR,9aR)-3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3S,3aR,5S,8aR,9aR)-3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 6575573) is (3S,3aR,5S,8aR,9aR)-3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aR,5S,8aR,9aR)-3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3S,3aR,5S,8aR,9aR)-3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCc4ccc(F)cc4)[C@H]3C=C12.
What is the InChIKey of (3S,3aR,5S,8aR,9aR)-3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is FFSNVRAKSCJUEN-LOHSHHQESA-N. The full InChI is InChI=1S/C23H30FNO2/c1-15-4-3-10-23(2)13-21-18(12-20(15)23)19(22(26)27-21)14-25-11-9-16-5-7-17(24)8-6-16/h5-8,12,15,18-19,21,25H,3-4,9-11,13-14H2,1-2H3/t15-,18+,19+,21+,23+/m0/s1.
What are the key properties of (3S,3aR,5S,8aR,9aR)-3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3S,3aR,5S,8aR,9aR)-3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 371.50 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,5S,8aR,9aR)-3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 6575573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).