[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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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).