2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(3-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

C33H40FN3O4 — CID 25124398

IUPAC2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(3-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCOCc2cccc(F)c2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C33H40FN3O4/c1-4-35-15-17-36(18-16-35)30-11-6-10-27-28(30)22-37(33(27)38)29(25-13-14-31(39-2)32(21-25)40-3)12-7-19-41-23-24-8-5-9-26(34)20-24/h5-6,8-11,13-14,20-21,29H,4,7,12,15-19,22-23H2,1-3H3/t29-/m1/s1
InChIKeyRMKZRFLUNWZAJH-GDLZYMKVSA-N
MW561.70 g/mol
LogP5.68
Rot. Bonds12

About 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(3-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(3-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 25124398) has the molecular formula C33H40FN3O4 and a molecular weight of 561.70 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(3-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(3-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
PubChem CID25124398
Molecular FormulaC33H40FN3O4
Molecular Weight561.70 g/mol
Exact Mass561.30
IUPAC Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(3-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCOCc2cccc(F)c2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C33H40FN3O4/c1-4-35-15-17-36(18-16-35)30-11-6-10-27-28(30)22-37(33(27)38)29(25-13-14-31(39-2)32(21-25)40-3)12-7-19-41-23-24-8-5-9-26(34)20-24/h5-6,8-11,13-14,20-21,29H,4,7,12,15-19,22-23H2,1-3H3/t29-/m1/s1
InChIKeyRMKZRFLUNWZAJH-GDLZYMKVSA-N
XLogP5.68
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(3-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-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 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(3-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(3-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 25124398) is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(3-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(3-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(3-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN([C@H](CCCOCc2cccc(F)c2)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(3-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The InChIKey is RMKZRFLUNWZAJH-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H40FN3O4/c1-4-35-15-17-36(18-16-35)30-11-6-10-27-28(30)22-37(33(27)38)29(25-13-14-31(39-2)32(21-25)40-3)12-7-19-41-23-24-8-5-9-26(34)20-24/h5-6,8-11,13-14,20-21,29H,4,7,12,15-19,22-23H2,1-3H3/t29-/m1/s1.
What are the key properties of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(3-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(3-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 561.70 g/mol, XLogP of 5.68, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(3-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 25124398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).