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

C23H28FNO2 — CID 4965515

IUPAC3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=CCCC2(C)CC3OC(=O)C(CNCCc4ccc(F)cc4)C3C=C12
InChIInChI=1S/C23H28FNO2/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/h4-8,12,18-19,21,25H,3,9-11,13-14H2,1-2H3
InChIKeyACFDMIAPSONWDU-UHFFFAOYSA-N
MW369.48 g/mol
LogP4.19
Rot. Bonds5

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

3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one (PubChem CID 4965515) has the molecular formula C23H28FNO2 and a molecular weight of 369.48 g/mol. Its IUPAC name is 3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
PubChem CID4965515
Molecular FormulaC23H28FNO2
Molecular Weight369.48 g/mol
Exact Mass369.21
IUPAC Name3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=CCCC2(C)CC3OC(=O)C(CNCCc4ccc(F)cc4)C3C=C12
InChIInChI=1S/C23H28FNO2/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/h4-8,12,18-19,21,25H,3,9-11,13-14H2,1-2H3
InChIKeyACFDMIAPSONWDU-UHFFFAOYSA-N
XLogP4.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one (CID 4965515) is 3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for 3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one is CC1=CCCC2(C)CC3OC(=O)C(CNCCc4ccc(F)cc4)C3C=C12.
What is the InChIKey of 3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is ACFDMIAPSONWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO2/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/h4-8,12,18-19,21,25H,3,9-11,13-14H2,1-2H3.
What are the key properties of 3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 369.48 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 4965515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).