4-(2-aminoethoxy)-7-fluoro-3-(4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one

C21H30FN3O2 — CID 78118505

IUPAC4-(2-aminoethoxy)-7-fluoro-3-(4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one
SMILESNCCOC1C(c2ccc(N3CCCC3)cc2)NC(=O)C2CC(F)CCC21
InChIInChI=1S/C21H30FN3O2/c22-15-5-8-17-18(13-15)21(26)24-19(20(17)27-12-9-23)14-3-6-16(7-4-14)25-10-1-2-11-25/h3-4,6-7,15,17-20H,1-2,5,8-13,23H2,(H,24,26)
InChIKeyIYYZLSCJIXEGNO-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.56
Rot. Bonds5

About 4-(2-aminoethoxy)-7-fluoro-3-(4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one

4-(2-aminoethoxy)-7-fluoro-3-(4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one (PubChem CID 78118505) has the molecular formula C21H30FN3O2 and a molecular weight of 375.49 g/mol. Its IUPAC name is 4-(2-aminoethoxy)-7-fluoro-3-(4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-(2-aminoethoxy)-7-fluoro-3-(4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one
PubChem CID78118505
Molecular FormulaC21H30FN3O2
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC Name4-(2-aminoethoxy)-7-fluoro-3-(4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one
SMILESNCCOC1C(c2ccc(N3CCCC3)cc2)NC(=O)C2CC(F)CCC21
InChIInChI=1S/C21H30FN3O2/c22-15-5-8-17-18(13-15)21(26)24-19(20(17)27-12-9-23)14-3-6-16(7-4-14)25-10-1-2-11-25/h3-4,6-7,15,17-20H,1-2,5,8-13,23H2,(H,24,26)
InChIKeyIYYZLSCJIXEGNO-UHFFFAOYSA-N
XLogP2.56
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 4-(2-aminoethoxy)-7-fluoro-3-(4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-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 4-(2-aminoethoxy)-7-fluoro-3-(4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one?
The IUPAC name of 4-(2-aminoethoxy)-7-fluoro-3-(4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one (CID 78118505) is 4-(2-aminoethoxy)-7-fluoro-3-(4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one.
What is the SMILES notation for 4-(2-aminoethoxy)-7-fluoro-3-(4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one?
The canonical SMILES for 4-(2-aminoethoxy)-7-fluoro-3-(4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one is NCCOC1C(c2ccc(N3CCCC3)cc2)NC(=O)C2CC(F)CCC21.
What is the InChIKey of 4-(2-aminoethoxy)-7-fluoro-3-(4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one?
The InChIKey is IYYZLSCJIXEGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O2/c22-15-5-8-17-18(13-15)21(26)24-19(20(17)27-12-9-23)14-3-6-16(7-4-14)25-10-1-2-11-25/h3-4,6-7,15,17-20H,1-2,5,8-13,23H2,(H,24,26).
What are the key properties of 4-(2-aminoethoxy)-7-fluoro-3-(4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one?
4-(2-aminoethoxy)-7-fluoro-3-(4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one has a molecular weight of 375.49 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethoxy)-7-fluoro-3-(4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one is sourced from PubChem (CID 78118505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).