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

C17H20BrN3O2 — CID 171985927

IUPAC3-(5-bromo-2-oxo-1,3-dihydroindol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCC12CNCC(C)(CN(C3C(=O)Nc4ccc(Br)cc43)C1)C2=O
InChIInChI=1S/C17H20BrN3O2/c1-16-6-19-7-17(2,15(16)23)9-21(8-16)13-11-5-10(18)3-4-12(11)20-14(13)22/h3-5,13,19H,6-9H2,1-2H3,(H,20,22)
InChIKeyXHCRPLKAHJYQTI-UHFFFAOYSA-N
MW378.27 g/mol
LogP1.94
Rot. Bonds1

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

3-(5-bromo-2-oxo-1,3-dihydroindol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 171985927) has the molecular formula C17H20BrN3O2 and a molecular weight of 378.27 g/mol. Its IUPAC name is 3-(5-bromo-2-oxo-1,3-dihydroindol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name3-(5-bromo-2-oxo-1,3-dihydroindol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID171985927
Molecular FormulaC17H20BrN3O2
Molecular Weight378.27 g/mol
Exact Mass377.07
IUPAC Name3-(5-bromo-2-oxo-1,3-dihydroindol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCC12CNCC(C)(CN(C3C(=O)Nc4ccc(Br)cc43)C1)C2=O
InChIInChI=1S/C17H20BrN3O2/c1-16-6-19-7-17(2,15(16)23)9-21(8-16)13-11-5-10(18)3-4-12(11)20-14(13)22/h3-5,13,19H,6-9H2,1-2H3,(H,20,22)
InChIKeyXHCRPLKAHJYQTI-UHFFFAOYSA-N
XLogP1.94
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(5-bromo-2-oxo-1,3-dihydroindol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one with MolForge

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Related Compounds

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CID 43130809
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(3S)-5-bromo-3-hydroxy-1,3-dihydroindol-2-one
CID 714172
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CID 79272071
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CID 1162856
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CID 79296402
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CID 106986932
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CID 123380087
6-bromo-4-methyl-2,4-dihydro-1H-isoquinolin-3-one
CID 58296529
5-bromo-3-(cyclohexylamino)-1,3-dihydroindol-2-one
CID 43189941
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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-oxo-1,3-dihydroindol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 3-(5-bromo-2-oxo-1,3-dihydroindol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 171985927) is 3-(5-bromo-2-oxo-1,3-dihydroindol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 3-(5-bromo-2-oxo-1,3-dihydroindol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 3-(5-bromo-2-oxo-1,3-dihydroindol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one is CC12CNCC(C)(CN(C3C(=O)Nc4ccc(Br)cc43)C1)C2=O.
What is the InChIKey of 3-(5-bromo-2-oxo-1,3-dihydroindol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is XHCRPLKAHJYQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2/c1-16-6-19-7-17(2,15(16)23)9-21(8-16)13-11-5-10(18)3-4-12(11)20-14(13)22/h3-5,13,19H,6-9H2,1-2H3,(H,20,22).
What are the key properties of 3-(5-bromo-2-oxo-1,3-dihydroindol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
3-(5-bromo-2-oxo-1,3-dihydroindol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 378.27 g/mol, XLogP of 1.94, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-oxo-1,3-dihydroindol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 171985927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).