3-[6-[[3-[bis(3-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C30H25F3N4O4 — CID 171829333

IUPAC3-[6-[[3-[bis(3-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(ccc(CN4CCN(C(c5cccc(F)c5)c5cccc(F)c5)C4=O)c3F)C2=O)C(=O)N1
InChIInChI=1S/C30H25F3N4O4/c31-20-5-1-3-17(13-20)27(18-4-2-6-21(32)14-18)36-12-11-35(30(36)41)15-19-7-8-22-23(26(19)33)16-37(29(22)40)24-9-10-25(38)34-28(24)39/h1-8,13-14,24,27H,9-12,15-16H2,(H,34,38,39)
InChIKeyKCAQBQYPFYJMEI-UHFFFAOYSA-N
MW562.55 g/mol
LogP3.89
Rot. Bonds6

About 3-[6-[[3-[bis(3-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[3-[bis(3-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171829333) has the molecular formula C30H25F3N4O4 and a molecular weight of 562.55 g/mol. Its IUPAC name is 3-[6-[[3-[bis(3-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[3-[bis(3-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171829333
Molecular FormulaC30H25F3N4O4
Molecular Weight562.55 g/mol
Exact Mass562.18
IUPAC Name3-[6-[[3-[bis(3-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(ccc(CN4CCN(C(c5cccc(F)c5)c5cccc(F)c5)C4=O)c3F)C2=O)C(=O)N1
InChIInChI=1S/C30H25F3N4O4/c31-20-5-1-3-17(13-20)27(18-4-2-6-21(32)14-18)36-12-11-35(30(36)41)15-19-7-8-22-23(26(19)33)16-37(29(22)40)24-9-10-25(38)34-28(24)39/h1-8,13-14,24,27H,9-12,15-16H2,(H,34,38,39)
InChIKeyKCAQBQYPFYJMEI-UHFFFAOYSA-N
XLogP3.89
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]acetic acid
CID 176908233
3-[6-[(4-benzhydryl-3,3-dimethylpiperazin-1-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171828947
5-[[4-[bis(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171828953
4-cyclopropyl-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]benzamide
CID 177262442
3-[7-[(3-benzhydryl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171829209
4-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]benzamide
CID 177262387
3-[7-fluoro-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206578
N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide
CID 168872213
3-[7-(7-fluoro-1H-indol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166423081
3-[7-[[2-fluoro-3-(methylamino)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314565
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
1-(5-chloro-2-fluoro-3-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 172547402

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[3-[bis(3-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[3-[bis(3-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171829333) is 3-[6-[[3-[bis(3-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[3-[bis(3-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[3-[bis(3-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(ccc(CN4CCN(C(c5cccc(F)c5)c5cccc(F)c5)C4=O)c3F)C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[[3-[bis(3-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is KCAQBQYPFYJMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N4O4/c31-20-5-1-3-17(13-20)27(18-4-2-6-21(32)14-18)36-12-11-35(30(36)41)15-19-7-8-22-23(26(19)33)16-37(29(22)40)24-9-10-25(38)34-28(24)39/h1-8,13-14,24,27H,9-12,15-16H2,(H,34,38,39).
What are the key properties of 3-[6-[[3-[bis(3-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[3-[bis(3-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 562.55 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[3-[bis(3-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171829333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).