3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C31H29FN4O6 — CID 171829268

IUPAC3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(ccc(C(=O)N4CCN(C(c5ccc(O)cc5)c5ccc(O)cc5)CC4)c3F)C2=O)C(=O)N1
InChIInChI=1S/C31H29FN4O6/c32-27-23(10-9-22-24(27)17-36(31(22)42)25-11-12-26(39)33-29(25)40)30(41)35-15-13-34(14-16-35)28(18-1-5-20(37)6-2-18)19-3-7-21(38)8-4-19/h1-10,25,28,37-38H,11-17H2,(H,33,39,40)
InChIKeyGFHMYELQBLIUPL-UHFFFAOYSA-N
MW572.59 g/mol
LogP2.55
Rot. Bonds5

About 3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171829268) has the molecular formula C31H29FN4O6 and a molecular weight of 572.59 g/mol. Its IUPAC name is 3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171829268
Molecular FormulaC31H29FN4O6
Molecular Weight572.59 g/mol
Exact Mass572.21
IUPAC Name3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(ccc(C(=O)N4CCN(C(c5ccc(O)cc5)c5ccc(O)cc5)CC4)c3F)C2=O)C(=O)N1
InChIInChI=1S/C31H29FN4O6/c32-27-23(10-9-22-24(27)17-36(31(22)42)25-11-12-26(39)33-29(25)40)30(41)35-15-13-34(14-16-35)28(18-1-5-20(37)6-2-18)19-3-7-21(38)8-4-19/h1-10,25,28,37-38H,11-17H2,(H,33,39,40)
InChIKeyGFHMYELQBLIUPL-UHFFFAOYSA-N
XLogP2.55
TPSA130.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.59
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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

Launch Full Analysis

Related Compounds

3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171829177
3-[6-[[4-[bis(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171829035
N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide
CID 155338898
2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]acetic acid
CID 176908233
3-[6-(3-benzhydrylimidazolidine-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171829213
3-[5-fluoro-3-oxo-7-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310036
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]acetamide
CID 154689467
3-[7-[4-(difluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166416348
3-[7-(7-fluoro-1H-indol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166423081
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanoic acid
CID 151909343
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanamide
CID 175732958

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171829268) is 3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(ccc(C(=O)N4CCN(C(c5ccc(O)cc5)c5ccc(O)cc5)CC4)c3F)C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GFHMYELQBLIUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O6/c32-27-23(10-9-22-24(27)17-36(31(22)42)25-11-12-26(39)33-29(25)40)30(41)35-15-13-34(14-16-35)28(18-1-5-20(37)6-2-18)19-3-7-21(38)8-4-19/h1-10,25,28,37-38H,11-17H2,(H,33,39,40).
What are the key properties of 3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 572.59 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171829268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).