2-[[(5S)-3-(5-bromo-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione

C17H12BrN3O4 — CID 141389337

IUPAC2-[[(5S)-3-(5-bromo-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@H]1CN(c2ccc(Br)cn2)C(=O)O1
InChIInChI=1S/C17H12BrN3O4/c18-10-5-6-14(19-7-10)20-8-11(25-17(20)24)9-21-15(22)12-3-1-2-4-13(12)16(21)23/h1-7,11H,8-9H2/t11-/m1/s1
InChIKeyKTPHNOVLDFBGDU-LLVKDONJSA-N
MW402.20 g/mol
LogP2.47
Rot. Bonds3

About 2-[[(5S)-3-(5-bromo-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione

2-[[(5S)-3-(5-bromo-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione (PubChem CID 141389337) has the molecular formula C17H12BrN3O4 and a molecular weight of 402.20 g/mol. Its IUPAC name is 2-[[(5S)-3-(5-bromo-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(5S)-3-(5-bromo-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione
PubChem CID141389337
Molecular FormulaC17H12BrN3O4
Molecular Weight402.20 g/mol
Exact Mass401.00
IUPAC Name2-[[(5S)-3-(5-bromo-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@H]1CN(c2ccc(Br)cn2)C(=O)O1
InChIInChI=1S/C17H12BrN3O4/c18-10-5-6-14(19-7-10)20-8-11(25-17(20)24)9-21-15(22)12-3-1-2-4-13(12)16(21)23/h1-7,11H,8-9H2/t11-/m1/s1
InChIKeyKTPHNOVLDFBGDU-LLVKDONJSA-N
XLogP2.47
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.20
LogP ≤ 52.47
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

(5S)-3-(5-bromo-2-pyridinyl)-5-(methoxymethyl)-1,3-oxazolidin-2-one
CID 70050434
2-[[(5S)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione
CID 58721924
2-[[(5S)-3-[4-(2-morpholin-4-yl-3-pyridinyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione
CID 141391008
5-(aminomethyl)-3-(5-pyridin-3-yl-2-pyridinyl)-1,3-oxazolidin-2-one
CID 67608405
2-[2-[(5-bromo-2-pyridinyl)oxy]ethyl]isoindole-1,3-dione
CID 126469357
(5S)-5-(aminomethyl)-3-(5-pyridin-3-yl-2-pyridinyl)-1,3-oxazolidin-2-one;trihydrochloride
CID 70195308
2-[[3-(4-acetyl-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione
CID 22447471
(2R)-2-methyl-2-methylsulfonyl-3-[(5S)-2-oxo-3-(5-phenyl-2-pyridinyl)-1,3-oxazolidin-5-yl]propanoic acid
CID 118051075
tert-butyl N-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]carbamate
CID 69256652
N-[(2-oxo-3-pyridin-2-yl-1,3-oxazolidin-5-yl)methyl]acetamide
CID 10082798
2-[[(2R)-6-bromo-8-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]isoindole-1,3-dione
CID 147978636
1-(5-bromo-2-pyridinyl)-3-fluoropyrrolidin-2-one
CID 66678634

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-3-(5-bromo-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(5S)-3-(5-bromo-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione (CID 141389337) is 2-[[(5S)-3-(5-bromo-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(5S)-3-(5-bromo-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(5S)-3-(5-bromo-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C[C@H]1CN(c2ccc(Br)cn2)C(=O)O1.
What is the InChIKey of 2-[[(5S)-3-(5-bromo-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione?
The InChIKey is KTPHNOVLDFBGDU-LLVKDONJSA-N. The full InChI is InChI=1S/C17H12BrN3O4/c18-10-5-6-14(19-7-10)20-8-11(25-17(20)24)9-21-15(22)12-3-1-2-4-13(12)16(21)23/h1-7,11H,8-9H2/t11-/m1/s1.
What are the key properties of 2-[[(5S)-3-(5-bromo-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione?
2-[[(5S)-3-(5-bromo-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione has a molecular weight of 402.20 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S)-3-(5-bromo-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 141389337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).