(3S)-3-(7-bromobenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione

C16H11BrN2O3 — CID 163969965

IUPAC(3S)-3-(7-bromobenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione
SMILESO=C1CC[C@@H](c2noc3ccc4cc(Br)ccc4c23)C(=O)N1
InChIInChI=1S/C16H11BrN2O3/c17-9-2-3-10-8(7-9)1-5-12-14(10)15(19-22-12)11-4-6-13(20)18-16(11)21/h1-3,5,7,11H,4,6H2,(H,18,20,21)/t11-/m0/s1
InChIKeySPDSWJGABSRZKY-NSHDSACASA-N
MW359.18 g/mol
LogP3.26
Rot. Bonds1

About (3S)-3-(7-bromobenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione

(3S)-3-(7-bromobenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione (PubChem CID 163969965) has the molecular formula C16H11BrN2O3 and a molecular weight of 359.18 g/mol. Its IUPAC name is (3S)-3-(7-bromobenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-(7-bromobenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione
PubChem CID163969965
Molecular FormulaC16H11BrN2O3
Molecular Weight359.18 g/mol
Exact Mass358.00
IUPAC Name(3S)-3-(7-bromobenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione
SMILESO=C1CC[C@@H](c2noc3ccc4cc(Br)ccc4c23)C(=O)N1
InChIInChI=1S/C16H11BrN2O3/c17-9-2-3-10-8(7-9)1-5-12-14(10)15(19-22-12)11-4-6-13(20)18-16(11)21/h1-3,5,7,11H,4,6H2,(H,18,20,21)/t11-/m0/s1
InChIKeySPDSWJGABSRZKY-NSHDSACASA-N
XLogP3.26
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(7-bromobenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione?
The IUPAC name of (3S)-3-(7-bromobenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione (CID 163969965) is (3S)-3-(7-bromobenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-(7-bromobenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione?
The canonical SMILES for (3S)-3-(7-bromobenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione is O=C1CC[C@@H](c2noc3ccc4cc(Br)ccc4c23)C(=O)N1.
What is the InChIKey of (3S)-3-(7-bromobenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione?
The InChIKey is SPDSWJGABSRZKY-NSHDSACASA-N. The full InChI is InChI=1S/C16H11BrN2O3/c17-9-2-3-10-8(7-9)1-5-12-14(10)15(19-22-12)11-4-6-13(20)18-16(11)21/h1-3,5,7,11H,4,6H2,(H,18,20,21)/t11-/m0/s1.
What are the key properties of (3S)-3-(7-bromobenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione?
(3S)-3-(7-bromobenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione has a molecular weight of 359.18 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(7-bromobenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione is sourced from PubChem (CID 163969965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).