6-[1-[(1-aminooxy-2,2,2-trifluoroethyl)-methylamino]ethyl]-2-[(1S)-1-(4-fluorophenyl)ethyl]-3H-isoindol-1-one

C21H23F4N3O2 — CID 134549739

IUPAC6-[1-[(1-aminooxy-2,2,2-trifluoroethyl)-methylamino]ethyl]-2-[(1S)-1-(4-fluorophenyl)ethyl]-3H-isoindol-1-one
SMILESCC(c1ccc2c(c1)C(=O)N([C@@H](C)c1ccc(F)cc1)C2)N(C)C(ON)C(F)(F)F
InChIInChI=1S/C21H23F4N3O2/c1-12(27(3)20(30-26)21(23,24)25)15-4-5-16-11-28(19(29)18(16)10-15)13(2)14-6-8-17(22)9-7-14/h4-10,12-13,20H,11,26H2,1-3H3/t12?,13-,20?/m0/s1
InChIKeySDAVVIMFLWVUIB-BTTAGBNVSA-N
MW425.43 g/mol
LogP4.31
Rot. Bonds6

About 6-[1-[(1-aminooxy-2,2,2-trifluoroethyl)-methylamino]ethyl]-2-[(1S)-1-(4-fluorophenyl)ethyl]-3H-isoindol-1-one

6-[1-[(1-aminooxy-2,2,2-trifluoroethyl)-methylamino]ethyl]-2-[(1S)-1-(4-fluorophenyl)ethyl]-3H-isoindol-1-one (PubChem CID 134549739) has the molecular formula C21H23F4N3O2 and a molecular weight of 425.43 g/mol. Its IUPAC name is 6-[1-[(1-aminooxy-2,2,2-trifluoroethyl)-methylamino]ethyl]-2-[(1S)-1-(4-fluorophenyl)ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[1-[(1-aminooxy-2,2,2-trifluoroethyl)-methylamino]ethyl]-2-[(1S)-1-(4-fluorophenyl)ethyl]-3H-isoindol-1-one
PubChem CID134549739
Molecular FormulaC21H23F4N3O2
Molecular Weight425.43 g/mol
Exact Mass425.17
IUPAC Name6-[1-[(1-aminooxy-2,2,2-trifluoroethyl)-methylamino]ethyl]-2-[(1S)-1-(4-fluorophenyl)ethyl]-3H-isoindol-1-one
SMILESCC(c1ccc2c(c1)C(=O)N([C@@H](C)c1ccc(F)cc1)C2)N(C)C(ON)C(F)(F)F
InChIInChI=1S/C21H23F4N3O2/c1-12(27(3)20(30-26)21(23,24)25)15-4-5-16-11-28(19(29)18(16)10-15)13(2)14-6-8-17(22)9-7-14/h4-10,12-13,20H,11,26H2,1-3H3/t12?,13-,20?/m0/s1
InChIKeySDAVVIMFLWVUIB-BTTAGBNVSA-N
XLogP4.31
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Itareparib
CID 73774960
Nms-P118
CID 49843531
4,5,6,7-tetrafluoro-2-[(1S)-1-phenylethyl]-2,3-dihydro-1H-isoindole-1,3-dione
CID 9883659
Teijin-lead_cmp_5
CID 44353447
CID 49843530
CID 49843530
(1~{R})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-carboxamide
CID 49873226
2-Cyclohexyl-3-oxoisoindoline-4-carboxamide
CID 5309879
2-[2-(2,5-Dimethyl-phenyl)-2-oxo-ethyl]-2,3-dihydro-isoindol-1-one
CID 766181
Ethyl 4-(5-{[(4-fluorobenzyl)amino]carbonyl}-1,3-dioxo-1,3-dihydro-2H-isoindol-2-YL)tetrahydro-1(2H)-pyridinecarboxylate
CID 5308622
N-(4-methylbenzyl)-3-oxo-2-propylisoindoline-4-carboxamide
CID 16193483
(R)-2-(1-phenylethyl)-4,5,6,7-tetrafluoro-1H-isoindole-1,3-dione
CID 464986
4,5,6,7-Tetrafluoro-2-(1-phenylethyl)isoindole-1,3-dione
CID 499999

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(1-aminooxy-2,2,2-trifluoroethyl)-methylamino]ethyl]-2-[(1S)-1-(4-fluorophenyl)ethyl]-3H-isoindol-1-one?
The IUPAC name of 6-[1-[(1-aminooxy-2,2,2-trifluoroethyl)-methylamino]ethyl]-2-[(1S)-1-(4-fluorophenyl)ethyl]-3H-isoindol-1-one (CID 134549739) is 6-[1-[(1-aminooxy-2,2,2-trifluoroethyl)-methylamino]ethyl]-2-[(1S)-1-(4-fluorophenyl)ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-[1-[(1-aminooxy-2,2,2-trifluoroethyl)-methylamino]ethyl]-2-[(1S)-1-(4-fluorophenyl)ethyl]-3H-isoindol-1-one?
The canonical SMILES for 6-[1-[(1-aminooxy-2,2,2-trifluoroethyl)-methylamino]ethyl]-2-[(1S)-1-(4-fluorophenyl)ethyl]-3H-isoindol-1-one is CC(c1ccc2c(c1)C(=O)N([C@@H](C)c1ccc(F)cc1)C2)N(C)C(ON)C(F)(F)F.
What is the InChIKey of 6-[1-[(1-aminooxy-2,2,2-trifluoroethyl)-methylamino]ethyl]-2-[(1S)-1-(4-fluorophenyl)ethyl]-3H-isoindol-1-one?
The InChIKey is SDAVVIMFLWVUIB-BTTAGBNVSA-N. The full InChI is InChI=1S/C21H23F4N3O2/c1-12(27(3)20(30-26)21(23,24)25)15-4-5-16-11-28(19(29)18(16)10-15)13(2)14-6-8-17(22)9-7-14/h4-10,12-13,20H,11,26H2,1-3H3/t12?,13-,20?/m0/s1.
What are the key properties of 6-[1-[(1-aminooxy-2,2,2-trifluoroethyl)-methylamino]ethyl]-2-[(1S)-1-(4-fluorophenyl)ethyl]-3H-isoindol-1-one?
6-[1-[(1-aminooxy-2,2,2-trifluoroethyl)-methylamino]ethyl]-2-[(1S)-1-(4-fluorophenyl)ethyl]-3H-isoindol-1-one has a molecular weight of 425.43 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(1-aminooxy-2,2,2-trifluoroethyl)-methylamino]ethyl]-2-[(1S)-1-(4-fluorophenyl)ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 134549739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).