2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

C33H39F2N3O4 — CID 25124076

IUPAC2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCOCc2c(F)cccc2F)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C33H39F2N3O4/c1-4-36-15-17-37(18-16-36)30-11-5-8-24-25(30)21-38(33(24)39)29(23-13-14-31(40-2)32(20-23)41-3)12-7-19-42-22-26-27(34)9-6-10-28(26)35/h5-6,8-11,13-14,20,29H,4,7,12,15-19,21-22H2,1-3H3/t29-/m1/s1
InChIKeyBKMFKPKRRRQORM-GDLZYMKVSA-N
MW579.69 g/mol
LogP5.82
Rot. Bonds12

About 2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 25124076) has the molecular formula C33H39F2N3O4 and a molecular weight of 579.69 g/mol. Its IUPAC name is 2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
PubChem CID25124076
Molecular FormulaC33H39F2N3O4
Molecular Weight579.69 g/mol
Exact Mass579.29
IUPAC Name2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCOCc2c(F)cccc2F)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C33H39F2N3O4/c1-4-36-15-17-37(18-16-36)30-11-5-8-24-25(30)21-38(33(24)39)29(23-13-14-31(40-2)32(20-23)41-3)12-7-19-42-22-26-27(34)9-6-10-28(26)35/h5-6,8-11,13-14,20,29H,4,7,12,15-19,21-22H2,1-3H3/t29-/m1/s1
InChIKeyBKMFKPKRRRQORM-GDLZYMKVSA-N
XLogP5.82
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.69
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 25124076) is 2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN([C@H](CCCOCc2c(F)cccc2F)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of 2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The InChIKey is BKMFKPKRRRQORM-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H39F2N3O4/c1-4-36-15-17-37(18-16-36)30-11-5-8-24-25(30)21-38(33(24)39)29(23-13-14-31(40-2)32(20-23)41-3)12-7-19-42-22-26-27(34)9-6-10-28(26)35/h5-6,8-11,13-14,20,29H,4,7,12,15-19,21-22H2,1-3H3/t29-/m1/s1.
What are the key properties of 2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 579.69 g/mol, XLogP of 5.82, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 25124076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).