2-tert-butyl-4-(deuteriomethyl)-7-methoxy-1,4-dihydroisoquinolin-3-one

C15H21NO2 — CID 71664125

IUPAC2-tert-butyl-4-(deuteriomethyl)-7-methoxy-1,4-dihydroisoquinolin-3-one
SMILES[2H]CC1C(=O)N(C(C)(C)C)Cc2cc(OC)ccc21
InChIInChI=1S/C15H21NO2/c1-10-13-7-6-12(18-5)8-11(13)9-16(14(10)17)15(2,3)4/h6-8,10H,9H2,1-5H3/i1D
InChIKeySRDUUBZMCNGVDG-MICDWDOJSA-N
MW248.34 g/mol
LogP2.94
Rot. Bonds2

About 2-tert-butyl-4-(deuteriomethyl)-7-methoxy-1,4-dihydroisoquinolin-3-one

2-tert-butyl-4-(deuteriomethyl)-7-methoxy-1,4-dihydroisoquinolin-3-one (PubChem CID 71664125) has the molecular formula C15H21NO2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 2-tert-butyl-4-(deuteriomethyl)-7-methoxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-(deuteriomethyl)-7-methoxy-1,4-dihydroisoquinolin-3-one
PubChem CID71664125
Molecular FormulaC15H21NO2
Molecular Weight248.34 g/mol
Exact Mass248.16
IUPAC Name2-tert-butyl-4-(deuteriomethyl)-7-methoxy-1,4-dihydroisoquinolin-3-one
SMILES[2H]CC1C(=O)N(C(C)(C)C)Cc2cc(OC)ccc21
InChIInChI=1S/C15H21NO2/c1-10-13-7-6-12(18-5)8-11(13)9-16(14(10)17)15(2,3)4/h6-8,10H,9H2,1-5H3/i1D
InChIKeySRDUUBZMCNGVDG-MICDWDOJSA-N
XLogP2.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(deuteriomethyl)-7-methoxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 2-tert-butyl-4-(deuteriomethyl)-7-methoxy-1,4-dihydroisoquinolin-3-one (CID 71664125) is 2-tert-butyl-4-(deuteriomethyl)-7-methoxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 2-tert-butyl-4-(deuteriomethyl)-7-methoxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 2-tert-butyl-4-(deuteriomethyl)-7-methoxy-1,4-dihydroisoquinolin-3-one is [2H]CC1C(=O)N(C(C)(C)C)Cc2cc(OC)ccc21.
What is the InChIKey of 2-tert-butyl-4-(deuteriomethyl)-7-methoxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is SRDUUBZMCNGVDG-MICDWDOJSA-N. The full InChI is InChI=1S/C15H21NO2/c1-10-13-7-6-12(18-5)8-11(13)9-16(14(10)17)15(2,3)4/h6-8,10H,9H2,1-5H3/i1D.
What are the key properties of 2-tert-butyl-4-(deuteriomethyl)-7-methoxy-1,4-dihydroisoquinolin-3-one?
2-tert-butyl-4-(deuteriomethyl)-7-methoxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 248.34 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(deuteriomethyl)-7-methoxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 71664125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).