2-[[(2R)-6-bromo-8-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]isoindole-1,3-dione

C18H13BrFNO3 — CID 147978636

IUPAC2-[[(2R)-6-bromo-8-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@H]1CCc2cc(Br)cc(F)c2O1
InChIInChI=1S/C18H13BrFNO3/c19-11-7-10-5-6-12(24-16(10)15(20)8-11)9-21-17(22)13-3-1-2-4-14(13)18(21)23/h1-4,7-8,12H,5-6,9H2/t12-/m1/s1
InChIKeyISUBXMHBAWAWII-GFCCVEGCSA-N
MW390.21 g/mol
LogP3.58
Rot. Bonds2

About 2-[[(2R)-6-bromo-8-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]isoindole-1,3-dione

2-[[(2R)-6-bromo-8-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]isoindole-1,3-dione (PubChem CID 147978636) has the molecular formula C18H13BrFNO3 and a molecular weight of 390.21 g/mol. Its IUPAC name is 2-[[(2R)-6-bromo-8-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(2R)-6-bromo-8-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]isoindole-1,3-dione
PubChem CID147978636
Molecular FormulaC18H13BrFNO3
Molecular Weight390.21 g/mol
Exact Mass389.01
IUPAC Name2-[[(2R)-6-bromo-8-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@H]1CCc2cc(Br)cc(F)c2O1
InChIInChI=1S/C18H13BrFNO3/c19-11-7-10-5-6-12(24-16(10)15(20)8-11)9-21-17(22)13-3-1-2-4-14(13)18(21)23/h1-4,7-8,12H,5-6,9H2/t12-/m1/s1
InChIKeyISUBXMHBAWAWII-GFCCVEGCSA-N
XLogP3.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.21
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(2R)-6-bromo-8-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[(6-bromo-8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl]isoindole-1,3-dione
CID 122615890
2-[(4-bromo-2-fluorophenyl)methyl]isoindole-1,3-dione
CID 2773365
2-[[6-bromo-4-(3-fluoro-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione
CID 126662462
ethyl 2-[6-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-oxoacetate
CID 10390010
2-[[(5S)-3-(5-bromo-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione
CID 141389337
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 6933956
5-bromo-7-fluoro-3H-1-benzofuran-2-one
CID 159399990
2-[[(5S)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione
CID 58721924
N-(4-bromo-2-methylphenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108799774
2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione
CID 15417918
2-[(5-oxopyrrolidin-2-yl)methyl]isoindole-1,3-dione
CID 22958643
tert-butyl (1R)-6-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 129280315

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-6-bromo-8-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(2R)-6-bromo-8-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]isoindole-1,3-dione (CID 147978636) is 2-[[(2R)-6-bromo-8-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(2R)-6-bromo-8-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(2R)-6-bromo-8-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C[C@H]1CCc2cc(Br)cc(F)c2O1.
What is the InChIKey of 2-[[(2R)-6-bromo-8-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is ISUBXMHBAWAWII-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H13BrFNO3/c19-11-7-10-5-6-12(24-16(10)15(20)8-11)9-21-17(22)13-3-1-2-4-14(13)18(21)23/h1-4,7-8,12H,5-6,9H2/t12-/m1/s1.
What are the key properties of 2-[[(2R)-6-bromo-8-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]isoindole-1,3-dione?
2-[[(2R)-6-bromo-8-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 390.21 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-6-bromo-8-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 147978636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).