(3S)-3-deuterio-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H17FN4O3 — CID 140817979

IUPAC(3S)-3-deuterio-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[2H][C@]1(N2Cc3c(NCc4cccc([N+]#[C-])c4F)cccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C21H17FN4O3/c1-23-16-7-2-4-12(19(16)22)10-24-15-6-3-5-13-14(15)11-26(21(13)29)17-8-9-18(27)25-20(17)28/h2-7,17,24H,8-11H2,(H,25,27,28)/t17-/m0/s1/i17D
InChIKeyLKILMPOXIIDUEI-VYIZDPFKSA-N
MW393.40 g/mol
LogP2.75
Rot. Bonds4

About (3S)-3-deuterio-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-deuterio-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 140817979) has the molecular formula C21H17FN4O3 and a molecular weight of 393.40 g/mol. Its IUPAC name is (3S)-3-deuterio-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-deuterio-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID140817979
Molecular FormulaC21H17FN4O3
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name(3S)-3-deuterio-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[2H][C@]1(N2Cc3c(NCc4cccc([N+]#[C-])c4F)cccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C21H17FN4O3/c1-23-16-7-2-4-12(19(16)22)10-24-15-6-3-5-13-14(15)11-26(21(13)29)17-8-9-18(27)25-20(17)28/h2-7,17,24H,8-11H2,(H,25,27,28)/t17-/m0/s1/i17D
InChIKeyLKILMPOXIIDUEI-VYIZDPFKSA-N
XLogP2.75
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-3-deuterio-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-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

(3R)-3-deuterio-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817786
(3R)-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817643
(3S)-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817618
3-[[[2-[(3S)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-fluorobenzenesulfonamide
CID 140817445
3-deuterio-3-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817659
(3R)-3-deuterio-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817756
3-deuterio-3-[7-[(3-fluoro-4-methylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817766
3-[7-[[2-fluoro-3-(methylamino)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314565
(3S)-3-deuterio-3-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817361
3-deuterio-3-[7-[(3,5-dimethoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817986
3-deuterio-3-[7-[[5-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817870
2-[3-[[[2-[(3R)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenoxy]ethyl pyrrolidine-1-carboxylate
CID 140817422

Frequently Asked Questions

What is the IUPAC name of (3S)-3-deuterio-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-deuterio-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 140817979) is (3S)-3-deuterio-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-deuterio-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-deuterio-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [2H][C@]1(N2Cc3c(NCc4cccc([N+]#[C-])c4F)cccc3C2=O)CCC(=O)NC1=O.
What is the InChIKey of (3S)-3-deuterio-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LKILMPOXIIDUEI-VYIZDPFKSA-N. The full InChI is InChI=1S/C21H17FN4O3/c1-23-16-7-2-4-12(19(16)22)10-24-15-6-3-5-13-14(15)11-26(21(13)29)17-8-9-18(27)25-20(17)28/h2-7,17,24H,8-11H2,(H,25,27,28)/t17-/m0/s1/i17D.
What are the key properties of (3S)-3-deuterio-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-deuterio-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 393.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-deuterio-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 140817979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).