(3S)-3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H32FN5O4 — CID 121314484

IUPAC(3S)-3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN1CCN(CCOc2ccc(F)c(CNc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)c2)CC1
InChIInChI=1S/C27H32FN5O4/c1-31-9-11-32(12-10-31)13-14-37-19-5-6-22(28)18(15-19)16-29-23-4-2-3-20-21(23)17-33(27(20)36)24-7-8-25(34)30-26(24)35/h2-6,15,24,29H,7-14,16-17H2,1H3,(H,30,34,35)/t24-/m0/s1
InChIKeyYSJHGZBMQIXXQB-DEOSSOPVSA-N
MW509.58 g/mol
LogP1.83
Rot. Bonds8

About (3S)-3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 121314484) has the molecular formula C27H32FN5O4 and a molecular weight of 509.58 g/mol. Its IUPAC name is (3S)-3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID121314484
Molecular FormulaC27H32FN5O4
Molecular Weight509.58 g/mol
Exact Mass509.24
IUPAC Name(3S)-3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN1CCN(CCOc2ccc(F)c(CNc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)c2)CC1
InChIInChI=1S/C27H32FN5O4/c1-31-9-11-32(12-10-31)13-14-37-19-5-6-22(28)18(15-19)16-29-23-4-2-3-20-21(23)17-33(27(20)36)24-7-8-25(34)30-26(24)35/h2-6,15,24,29H,7-14,16-17H2,1H3,(H,30,34,35)/t24-/m0/s1
InChIKeyYSJHGZBMQIXXQB-DEOSSOPVSA-N
XLogP1.83
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 121314484) is (3S)-3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN1CCN(CCOc2ccc(F)c(CNc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)c2)CC1.
What is the InChIKey of (3S)-3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YSJHGZBMQIXXQB-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H32FN5O4/c1-31-9-11-32(12-10-31)13-14-37-19-5-6-22(28)18(15-19)16-29-23-4-2-3-20-21(23)17-33(27(20)36)24-7-8-25(34)30-26(24)35/h2-6,15,24,29H,7-14,16-17H2,1H3,(H,30,34,35)/t24-/m0/s1.
What are the key properties of (3S)-3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 509.58 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 121314484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).