3-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

C17H20BrN3O3 — CID 3098380

IUPAC3-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCC12CNCC(C)(CN(C3(O)C(=O)Nc4ccc(Br)cc43)C1)C2=O
InChIInChI=1S/C17H20BrN3O3/c1-15-6-19-7-16(2,13(15)22)9-21(8-15)17(24)11-5-10(18)3-4-12(11)20-14(17)23/h3-5,19,24H,6-9H2,1-2H3,(H,20,23)
InChIKeyWQKHMRDEDLDTLX-UHFFFAOYSA-N
MW394.27 g/mol
LogP1.05
Rot. Bonds1

About 3-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

3-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 3098380) has the molecular formula C17H20BrN3O3 and a molecular weight of 394.27 g/mol. Its IUPAC name is 3-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name3-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID3098380
Molecular FormulaC17H20BrN3O3
Molecular Weight394.27 g/mol
Exact Mass393.07
IUPAC Name3-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCC12CNCC(C)(CN(C3(O)C(=O)Nc4ccc(Br)cc43)C1)C2=O
InChIInChI=1S/C17H20BrN3O3/c1-15-6-19-7-16(2,13(15)22)9-21(8-15)17(24)11-5-10(18)3-4-12(11)20-14(17)23/h3-5,19,24H,6-9H2,1-2H3,(H,20,23)
InChIKeyWQKHMRDEDLDTLX-UHFFFAOYSA-N
XLogP1.05
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 3-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 3098380) is 3-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 3-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 3-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one is CC12CNCC(C)(CN(C3(O)C(=O)Nc4ccc(Br)cc43)C1)C2=O.
What is the InChIKey of 3-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is WQKHMRDEDLDTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3/c1-15-6-19-7-16(2,13(15)22)9-21(8-15)17(24)11-5-10(18)3-4-12(11)20-14(17)23/h3-5,19,24H,6-9H2,1-2H3,(H,20,23).
What are the key properties of 3-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
3-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 394.27 g/mol, XLogP of 1.05, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 3098380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).