5-bromo-6-piperidin-3-yloxy-2H-isoquinolin-1-one

C14H15BrN2O2 — CID 68875454

IUPAC5-bromo-6-piperidin-3-yloxy-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(Br)c(OC3CCCNC3)ccc12
InChIInChI=1S/C14H15BrN2O2/c15-13-10-5-7-17-14(18)11(10)3-4-12(13)19-9-2-1-6-16-8-9/h3-5,7,9,16H,1-2,6,8H2,(H,17,18)
InChIKeyLGTSJKUIODPBDU-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.42
Rot. Bonds2

About 5-bromo-6-piperidin-3-yloxy-2H-isoquinolin-1-one

5-bromo-6-piperidin-3-yloxy-2H-isoquinolin-1-one (PubChem CID 68875454) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 5-bromo-6-piperidin-3-yloxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-bromo-6-piperidin-3-yloxy-2H-isoquinolin-1-one
PubChem CID68875454
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name5-bromo-6-piperidin-3-yloxy-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(Br)c(OC3CCCNC3)ccc12
InChIInChI=1S/C14H15BrN2O2/c15-13-10-5-7-17-14(18)11(10)3-4-12(13)19-9-2-1-6-16-8-9/h3-5,7,9,16H,1-2,6,8H2,(H,17,18)
InChIKeyLGTSJKUIODPBDU-UHFFFAOYSA-N
XLogP2.42
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-iodophenoxy)piperidine
CID 56831165
3-(2,4-dibromophenoxy)piperidine;hydrochloride
CID 53409178
(3S)-3-(4-bromo-2-chlorophenoxy)piperidine
CID 86317840
(3S)-3-(4-bromo-2-methylphenoxy)piperidine
CID 26191633
3-(2-bromo-4-fluorophenoxy)piperidine
CID 24902400
3-bromo-4-[(3S)-piperidin-3-yl]oxybenzamide
CID 82800343
4-bromo-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one
CID 68876100
(3S)-3-(2-bromo-4-tert-butylphenoxy)piperidine
CID 86322142
4-[(3S)-piperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine
CID 86706460
3-(2-iodo-4-nitrophenoxy)piperidine
CID 66093717
tert-butyl (3S)-3-[(1-oxo-2H-isoquinolin-6-yl)oxy]piperidine-1-carboxylate;6-[(3S)-piperidin-3-yl]oxy-2H-isoquinolin-1-one
CID 162245361
(3R)-3-(2-bromo-4-chloro-3,5-dimethylphenoxy)piperidine
CID 86321988

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-piperidin-3-yloxy-2H-isoquinolin-1-one?
The IUPAC name of 5-bromo-6-piperidin-3-yloxy-2H-isoquinolin-1-one (CID 68875454) is 5-bromo-6-piperidin-3-yloxy-2H-isoquinolin-1-one.
What is the SMILES notation for 5-bromo-6-piperidin-3-yloxy-2H-isoquinolin-1-one?
The canonical SMILES for 5-bromo-6-piperidin-3-yloxy-2H-isoquinolin-1-one is O=c1[nH]ccc2c(Br)c(OC3CCCNC3)ccc12.
What is the InChIKey of 5-bromo-6-piperidin-3-yloxy-2H-isoquinolin-1-one?
The InChIKey is LGTSJKUIODPBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c15-13-10-5-7-17-14(18)11(10)3-4-12(13)19-9-2-1-6-16-8-9/h3-5,7,9,16H,1-2,6,8H2,(H,17,18).
What are the key properties of 5-bromo-6-piperidin-3-yloxy-2H-isoquinolin-1-one?
5-bromo-6-piperidin-3-yloxy-2H-isoquinolin-1-one has a molecular weight of 323.19 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-piperidin-3-yloxy-2H-isoquinolin-1-one is sourced from PubChem (CID 68875454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).