5-bromo-3-(methylamino)-6-(2-methyl-1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one

C15H20BrN3O2 — CID 79344392

IUPAC5-bromo-3-(methylamino)-6-(2-methyl-1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one
SMILESCNC1C(=O)Nc2cc(N3CCCOC(C)C3)c(Br)cc21
InChIInChI=1S/C15H20BrN3O2/c1-9-8-19(4-3-5-21-9)13-7-12-10(6-11(13)16)14(17-2)15(20)18-12/h6-7,9,14,17H,3-5,8H2,1-2H3,(H,18,20)
InChIKeyATZHQZYKJYWSNU-UHFFFAOYSA-N
MW354.25 g/mol
LogP2.28
Rot. Bonds2

About 5-bromo-3-(methylamino)-6-(2-methyl-1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one

5-bromo-3-(methylamino)-6-(2-methyl-1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one (PubChem CID 79344392) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 5-bromo-3-(methylamino)-6-(2-methyl-1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-bromo-3-(methylamino)-6-(2-methyl-1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one
PubChem CID79344392
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name5-bromo-3-(methylamino)-6-(2-methyl-1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one
SMILESCNC1C(=O)Nc2cc(N3CCCOC(C)C3)c(Br)cc21
InChIInChI=1S/C15H20BrN3O2/c1-9-8-19(4-3-5-21-9)13-7-12-10(6-11(13)16)14(17-2)15(20)18-12/h6-7,9,14,17H,3-5,8H2,1-2H3,(H,18,20)
InChIKeyATZHQZYKJYWSNU-UHFFFAOYSA-N
XLogP2.28
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-bromo-6-(2-methyl-1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one
CID 79344579
5-bromo-3-(methylamino)-6-(3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one
CID 79344397
5-bromo-6-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(methylamino)-1,3-dihydroindol-2-one
CID 115965447
5-bromo-3-(ethylamino)-6-piperidin-1-yl-1,3-dihydroindol-2-one
CID 79343706
5-chloro-3-(methylamino)-6-(1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one
CID 79348767
5-chloro-3-(methylamino)-6-pyrrolidin-1-yl-1,3-dihydroindol-2-one
CID 79348828
5-bromo-6-(3,4-dimethylpyrrolidin-1-yl)-3-(ethylamino)-1,3-dihydroindol-2-one
CID 79342117
5-bromo-6-morpholin-4-yl-3-(propylamino)-1,3-dihydroindol-2-one
CID 79345041
5-chloro-6-(2-ethylmorpholin-4-yl)-3-(methylamino)-1,3-dihydroindol-2-one
CID 79342950
1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylethanamine
CID 62974132
5-chloro-6-(3-hydroxypyrrolidin-1-yl)-3-(methylamino)-1,3-dihydroindol-2-one
CID 79349114
(1S)-1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol
CID 78941089

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(methylamino)-6-(2-methyl-1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one?
The IUPAC name of 5-bromo-3-(methylamino)-6-(2-methyl-1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one (CID 79344392) is 5-bromo-3-(methylamino)-6-(2-methyl-1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-bromo-3-(methylamino)-6-(2-methyl-1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one?
The canonical SMILES for 5-bromo-3-(methylamino)-6-(2-methyl-1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one is CNC1C(=O)Nc2cc(N3CCCOC(C)C3)c(Br)cc21.
What is the InChIKey of 5-bromo-3-(methylamino)-6-(2-methyl-1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one?
The InChIKey is ATZHQZYKJYWSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-9-8-19(4-3-5-21-9)13-7-12-10(6-11(13)16)14(17-2)15(20)18-12/h6-7,9,14,17H,3-5,8H2,1-2H3,(H,18,20).
What are the key properties of 5-bromo-3-(methylamino)-6-(2-methyl-1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one?
5-bromo-3-(methylamino)-6-(2-methyl-1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one has a molecular weight of 354.25 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(methylamino)-6-(2-methyl-1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 79344392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).