5-bromo-3-hydroxy-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one

C13H14BrN3O3 — CID 79336678

IUPAC5-bromo-3-hydroxy-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one
SMILESO=C1CN(c2cc3c(cc2Br)C(O)C(=O)N3)CCCN1
InChIInChI=1S/C13H14BrN3O3/c14-8-4-7-9(16-13(20)12(7)19)5-10(8)17-3-1-2-15-11(18)6-17/h4-5,12,19H,1-3,6H2,(H,15,18)(H,16,20)
InChIKeyKDBALMHIXADIEU-UHFFFAOYSA-N
MW340.18 g/mol
LogP0.76
Rot. Bonds1

About 5-bromo-3-hydroxy-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one

5-bromo-3-hydroxy-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one (PubChem CID 79336678) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-bromo-3-hydroxy-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one
PubChem CID79336678
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name5-bromo-3-hydroxy-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one
SMILESO=C1CN(c2cc3c(cc2Br)C(O)C(=O)N3)CCCN1
InChIInChI=1S/C13H14BrN3O3/c14-8-4-7-9(16-13(20)12(7)19)5-10(8)17-3-1-2-15-11(18)6-17/h4-5,12,19H,1-3,6H2,(H,15,18)(H,16,20)
InChIKeyKDBALMHIXADIEU-UHFFFAOYSA-N
XLogP0.76
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxy-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one?
The IUPAC name of 5-bromo-3-hydroxy-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one (CID 79336678) is 5-bromo-3-hydroxy-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-bromo-3-hydroxy-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one?
The canonical SMILES for 5-bromo-3-hydroxy-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one is O=C1CN(c2cc3c(cc2Br)C(O)C(=O)N3)CCCN1.
What is the InChIKey of 5-bromo-3-hydroxy-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one?
The InChIKey is KDBALMHIXADIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c14-8-4-7-9(16-13(20)12(7)19)5-10(8)17-3-1-2-15-11(18)6-17/h4-5,12,19H,1-3,6H2,(H,15,18)(H,16,20).
What are the key properties of 5-bromo-3-hydroxy-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one?
5-bromo-3-hydroxy-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one has a molecular weight of 340.18 g/mol, XLogP of 0.76, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hydroxy-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 79336678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).