3-[5-[4-[7-(difluoromethyl)-1,4-oxazepane-4-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H22F2N6O5 — CID 167803535

IUPAC3-[5-[4-[7-(difluoromethyl)-1,4-oxazepane-4-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(-n4cc(C(=O)N5CCOC(C(F)F)CC5)nn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H22F2N6O5/c23-19(24)17-5-6-28(7-8-35-17)22(34)15-11-30(27-26-15)13-2-1-12-10-29(21(33)14(12)9-13)16-3-4-18(31)25-20(16)32/h1-2,9,11,16-17,19H,3-8,10H2,(H,25,31,32)
InChIKeyJWVINPYEACYUJL-UHFFFAOYSA-N
MW488.45 g/mol
LogP0.52
Rot. Bonds4

About 3-[5-[4-[7-(difluoromethyl)-1,4-oxazepane-4-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[4-[7-(difluoromethyl)-1,4-oxazepane-4-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167803535) has the molecular formula C22H22F2N6O5 and a molecular weight of 488.45 g/mol. Its IUPAC name is 3-[5-[4-[7-(difluoromethyl)-1,4-oxazepane-4-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[4-[7-(difluoromethyl)-1,4-oxazepane-4-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167803535
Molecular FormulaC22H22F2N6O5
Molecular Weight488.45 g/mol
Exact Mass488.16
IUPAC Name3-[5-[4-[7-(difluoromethyl)-1,4-oxazepane-4-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(-n4cc(C(=O)N5CCOC(C(F)F)CC5)nn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H22F2N6O5/c23-19(24)17-5-6-28(7-8-35-17)22(34)15-11-30(27-26-15)13-2-1-12-10-29(21(33)14(12)9-13)16-3-4-18(31)25-20(16)32/h1-2,9,11,16-17,19H,3-8,10H2,(H,25,31,32)
InChIKeyJWVINPYEACYUJL-UHFFFAOYSA-N
XLogP0.52
TPSA126.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[5-[4-[7-(difluoromethyl)-1,4-oxazepane-4-carbonyl]triazol-1-yl]-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-[3-oxo-5-[4-(3-propan-2-yloxypiperidine-1-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167982946
3-[3-oxo-5-[4-(3-pyrazin-2-ylpyrrolidine-1-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167952298
3-[3-oxo-5-[4-(3-oxo-5,7-dihydro-2H-pyrrolo[3,4-c]pyridazine-6-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167846726
3-[3-oxo-5-[4-(7-oxo-6,9-diazaspiro[4.5]decane-9-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167936051
3-[5-[4-(7-methyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167836941
3-[5-[4-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167972484
3-[5-[4-(2,3-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167783310
3-[5-[4-(1-methyl-2-oxa-6-azabicyclo[3.2.1]octane-6-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167883987
3-[5-[4-(2-benzylazetidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167819524
3-[5-[4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167747376
3-[5-[4-[4-(hydroxymethyl)-2,2,4-trimethylpyrrolidine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167918996
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[1-(4-hydroxyoxan-4-yl)ethyl]triazole-4-carboxamide
CID 167866102

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[7-(difluoromethyl)-1,4-oxazepane-4-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[4-[7-(difluoromethyl)-1,4-oxazepane-4-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167803535) is 3-[5-[4-[7-(difluoromethyl)-1,4-oxazepane-4-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[4-[7-(difluoromethyl)-1,4-oxazepane-4-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[4-[7-(difluoromethyl)-1,4-oxazepane-4-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(-n4cc(C(=O)N5CCOC(C(F)F)CC5)nn4)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[5-[4-[7-(difluoromethyl)-1,4-oxazepane-4-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is JWVINPYEACYUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O5/c23-19(24)17-5-6-28(7-8-35-17)22(34)15-11-30(27-26-15)13-2-1-12-10-29(21(33)14(12)9-13)16-3-4-18(31)25-20(16)32/h1-2,9,11,16-17,19H,3-8,10H2,(H,25,31,32).
What are the key properties of 3-[5-[4-[7-(difluoromethyl)-1,4-oxazepane-4-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[4-[7-(difluoromethyl)-1,4-oxazepane-4-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 488.45 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[7-(difluoromethyl)-1,4-oxazepane-4-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167803535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).