2-[2-[3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]imidazol-4-yl]ethyl]isoindole-1,3-dione

C22H17F2N3O3 — CID 59280441

IUPAC2-[2-[3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]imidazol-4-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1cncn1[C@H]1COc2c(F)cc(F)cc2C1
InChIInChI=1S/C22H17F2N3O3/c23-14-7-13-8-16(11-30-20(13)19(24)9-14)27-12-25-10-15(27)5-6-26-21(28)17-3-1-2-4-18(17)22(26)29/h1-4,7,9-10,12,16H,5-6,8,11H2/t16-/m1/s1
InChIKeyRGWQLYTWDKZGQW-MRXNPFEDSA-N
MW409.39 g/mol
LogP3.18
Rot. Bonds4

About 2-[2-[3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]imidazol-4-yl]ethyl]isoindole-1,3-dione

2-[2-[3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]imidazol-4-yl]ethyl]isoindole-1,3-dione (PubChem CID 59280441) has the molecular formula C22H17F2N3O3 and a molecular weight of 409.39 g/mol. Its IUPAC name is 2-[2-[3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]imidazol-4-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]imidazol-4-yl]ethyl]isoindole-1,3-dione
PubChem CID59280441
Molecular FormulaC22H17F2N3O3
Molecular Weight409.39 g/mol
Exact Mass409.12
IUPAC Name2-[2-[3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]imidazol-4-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1cncn1[C@H]1COc2c(F)cc(F)cc2C1
InChIInChI=1S/C22H17F2N3O3/c23-14-7-13-8-16(11-30-20(13)19(24)9-14)27-12-25-10-15(27)5-6-26-21(28)17-3-1-2-4-18(17)22(26)29/h1-4,7,9-10,12,16H,5-6,8,11H2/t16-/m1/s1
InChIKeyRGWQLYTWDKZGQW-MRXNPFEDSA-N
XLogP3.18
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-5-[8-[[4-(4-fluorophenyl)phenyl]methoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]-3H-isoindol-1-one;hydrochloride
CID 156014691
4-fluoro-N-[[(6S)-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]benzamide
CID 75367276
N-[8-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]-N-methylcyclohexanecarboxamide
CID 172436034
2-[2-(8-Ethoxyimidazo[1,2-a]pyridin-2-yl)ethyl]isoindole-1,3-dione
CID 71692572
(2E,5S,8aS)-5-(3,4-difluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one
CID 24781902
(2E,5R,8aR)-5-(3,4-difluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one
CID 24781903
(2Z,5R,8aR)-5-(3,4-difluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one
CID 44137882
(2Z,5S,8aS)-5-(3,4-difluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one
CID 44137883
3-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353998
(3S)-1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one
CID 58120186
(3S)-1-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one
CID 58120188
(3R)-1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one
CID 58120213

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]imidazol-4-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]imidazol-4-yl]ethyl]isoindole-1,3-dione (CID 59280441) is 2-[2-[3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]imidazol-4-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]imidazol-4-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]imidazol-4-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1cncn1[C@H]1COc2c(F)cc(F)cc2C1.
What is the InChIKey of 2-[2-[3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]imidazol-4-yl]ethyl]isoindole-1,3-dione?
The InChIKey is RGWQLYTWDKZGQW-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H17F2N3O3/c23-14-7-13-8-16(11-30-20(13)19(24)9-14)27-12-25-10-15(27)5-6-26-21(28)17-3-1-2-4-18(17)22(26)29/h1-4,7,9-10,12,16H,5-6,8,11H2/t16-/m1/s1.
What are the key properties of 2-[2-[3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]imidazol-4-yl]ethyl]isoindole-1,3-dione?
2-[2-[3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]imidazol-4-yl]ethyl]isoindole-1,3-dione has a molecular weight of 409.39 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]imidazol-4-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 59280441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).