[2-(bromomethyl)-5-methylmorpholin-4-yl]-isoquinolin-1-ylmethanone

C16H17BrN2O2 — CID 81214033

IUPAC[2-(bromomethyl)-5-methylmorpholin-4-yl]-isoquinolin-1-ylmethanone
SMILESCC1COC(CBr)CN1C(=O)c1nccc2ccccc12
InChIInChI=1S/C16H17BrN2O2/c1-11-10-21-13(8-17)9-19(11)16(20)15-14-5-3-2-4-12(14)6-7-18-15/h2-7,11,13H,8-10H2,1H3
InChIKeyNSQHMSXMFWOFGJ-UHFFFAOYSA-N
MW349.23 g/mol
LogP2.86
Rot. Bonds2

About [2-(bromomethyl)-5-methylmorpholin-4-yl]-isoquinolin-1-ylmethanone

[2-(bromomethyl)-5-methylmorpholin-4-yl]-isoquinolin-1-ylmethanone (PubChem CID 81214033) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is [2-(bromomethyl)-5-methylmorpholin-4-yl]-isoquinolin-1-ylmethanone.

Molecular Properties

Compound Name[2-(bromomethyl)-5-methylmorpholin-4-yl]-isoquinolin-1-ylmethanone
PubChem CID81214033
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name[2-(bromomethyl)-5-methylmorpholin-4-yl]-isoquinolin-1-ylmethanone
SMILESCC1COC(CBr)CN1C(=O)c1nccc2ccccc12
InChIInChI=1S/C16H17BrN2O2/c1-11-10-21-13(8-17)9-19(11)16(20)15-14-5-3-2-4-12(14)6-7-18-15/h2-7,11,13H,8-10H2,1H3
InChIKeyNSQHMSXMFWOFGJ-UHFFFAOYSA-N
XLogP2.86
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 81203609
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,6-dihydroxyphenyl)methanone
CID 107691054
1-[(6S)-1-(isoquinoline-1-carbonyl)-6-methylpiperidin-3-yl]ethanone
CID 134465241
(3,5-dimethylmorpholin-4-yl)-isoquinolin-1-ylmethanone
CID 71874429
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,3-dihydro-1H-inden-2-yl)methanone
CID 106894223
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-fluorophenyl)methanone
CID 81211917
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 81212234
[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-isoquinolin-4-ylmethanone
CID 97250578
1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-3-phenoxypropan-1-one
CID 81212080
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-bromo-2-methylphenyl)methanone
CID 81211499
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(1H-indazol-3-yl)methanone
CID 81219563
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(thiadiazol-5-yl)methanone
CID 81212069

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-5-methylmorpholin-4-yl]-isoquinolin-1-ylmethanone?
The IUPAC name of [2-(bromomethyl)-5-methylmorpholin-4-yl]-isoquinolin-1-ylmethanone (CID 81214033) is [2-(bromomethyl)-5-methylmorpholin-4-yl]-isoquinolin-1-ylmethanone.
What is the SMILES notation for [2-(bromomethyl)-5-methylmorpholin-4-yl]-isoquinolin-1-ylmethanone?
The canonical SMILES for [2-(bromomethyl)-5-methylmorpholin-4-yl]-isoquinolin-1-ylmethanone is CC1COC(CBr)CN1C(=O)c1nccc2ccccc12.
What is the InChIKey of [2-(bromomethyl)-5-methylmorpholin-4-yl]-isoquinolin-1-ylmethanone?
The InChIKey is NSQHMSXMFWOFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-11-10-21-13(8-17)9-19(11)16(20)15-14-5-3-2-4-12(14)6-7-18-15/h2-7,11,13H,8-10H2,1H3.
What are the key properties of [2-(bromomethyl)-5-methylmorpholin-4-yl]-isoquinolin-1-ylmethanone?
[2-(bromomethyl)-5-methylmorpholin-4-yl]-isoquinolin-1-ylmethanone has a molecular weight of 349.23 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-5-methylmorpholin-4-yl]-isoquinolin-1-ylmethanone is sourced from PubChem (CID 81214033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).