(3S,3aS,9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-3-(methylaminomethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one

C23H26FNO3 — CID 154959519

IUPAC(3S,3aS,9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-3-(methylaminomethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCNC[C@H]1C(=O)O[C@H]2c3c(C)c(OCc4ccccc4F)cc(C)c3CC[C@@H]12
InChIInChI=1S/C23H26FNO3/c1-13-10-20(27-12-15-6-4-5-7-19(15)24)14(2)21-16(13)8-9-17-18(11-25-3)23(26)28-22(17)21/h4-7,10,17-18,22,25H,8-9,11-12H2,1-3H3/t17-,18+,22+/m0/s1
InChIKeyJZJHBKOJDZBMNB-NJNPRVFISA-N
MW383.46 g/mol
LogP4.02
Rot. Bonds5

About (3S,3aS,9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-3-(methylaminomethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one

(3S,3aS,9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-3-(methylaminomethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 154959519) has the molecular formula C23H26FNO3 and a molecular weight of 383.46 g/mol. Its IUPAC name is (3S,3aS,9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-3-(methylaminomethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-3-(methylaminomethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID154959519
Molecular FormulaC23H26FNO3
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC Name(3S,3aS,9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-3-(methylaminomethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCNC[C@H]1C(=O)O[C@H]2c3c(C)c(OCc4ccccc4F)cc(C)c3CC[C@@H]12
InChIInChI=1S/C23H26FNO3/c1-13-10-20(27-12-15-6-4-5-7-19(15)24)14(2)21-16(13)8-9-17-18(11-25-3)23(26)28-22(17)21/h4-7,10,17-18,22,25H,8-9,11-12H2,1-3H3/t17-,18+,22+/m0/s1
InChIKeyJZJHBKOJDZBMNB-NJNPRVFISA-N
XLogP4.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-3-(methylaminomethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-3-(methylaminomethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (3S,3aS,9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-3-(methylaminomethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (CID 154959519) is (3S,3aS,9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-3-(methylaminomethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aS,9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-3-(methylaminomethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (3S,3aS,9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-3-(methylaminomethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is CNC[C@H]1C(=O)O[C@H]2c3c(C)c(OCc4ccccc4F)cc(C)c3CC[C@@H]12.
What is the InChIKey of (3S,3aS,9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-3-(methylaminomethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is JZJHBKOJDZBMNB-NJNPRVFISA-N. The full InChI is InChI=1S/C23H26FNO3/c1-13-10-20(27-12-15-6-4-5-7-19(15)24)14(2)21-16(13)8-9-17-18(11-25-3)23(26)28-22(17)21/h4-7,10,17-18,22,25H,8-9,11-12H2,1-3H3/t17-,18+,22+/m0/s1.
What are the key properties of (3S,3aS,9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-3-(methylaminomethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
(3S,3aS,9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-3-(methylaminomethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 383.46 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-3-(methylaminomethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 154959519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).