4-bromo-2-[(5-fluoro-2-pyridinyl)methyl]-5,6,7,8-tetrahydroisoquinolin-1-one

C15H14BrFN2O — CID 138005877

IUPAC4-bromo-2-[(5-fluoro-2-pyridinyl)methyl]-5,6,7,8-tetrahydroisoquinolin-1-one
SMILESO=c1c2c(c(Br)cn1Cc1ccc(F)cn1)CCCC2
InChIInChI=1S/C15H14BrFN2O/c16-14-9-19(8-11-6-5-10(17)7-18-11)15(20)13-4-2-1-3-12(13)14/h5-7,9H,1-4,8H2
InChIKeyLRXZVCGZSHXDIS-UHFFFAOYSA-N
MW337.19 g/mol
LogP3.07
Rot. Bonds2

About 4-bromo-2-[(5-fluoro-2-pyridinyl)methyl]-5,6,7,8-tetrahydroisoquinolin-1-one

4-bromo-2-[(5-fluoro-2-pyridinyl)methyl]-5,6,7,8-tetrahydroisoquinolin-1-one (PubChem CID 138005877) has the molecular formula C15H14BrFN2O and a molecular weight of 337.19 g/mol. Its IUPAC name is 4-bromo-2-[(5-fluoro-2-pyridinyl)methyl]-5,6,7,8-tetrahydroisoquinolin-1-one.

Molecular Properties

Compound Name4-bromo-2-[(5-fluoro-2-pyridinyl)methyl]-5,6,7,8-tetrahydroisoquinolin-1-one
PubChem CID138005877
Molecular FormulaC15H14BrFN2O
Molecular Weight337.19 g/mol
Exact Mass336.03
IUPAC Name4-bromo-2-[(5-fluoro-2-pyridinyl)methyl]-5,6,7,8-tetrahydroisoquinolin-1-one
SMILESO=c1c2c(c(Br)cn1Cc1ccc(F)cn1)CCCC2
InChIInChI=1S/C15H14BrFN2O/c16-14-9-19(8-11-6-5-10(17)7-18-11)15(20)13-4-2-1-3-12(13)14/h5-7,9H,1-4,8H2
InChIKeyLRXZVCGZSHXDIS-UHFFFAOYSA-N
XLogP3.07
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(5-fluoro-2-pyridinyl)methyl]-5,6,7,8-tetrahydroisoquinolin-1-one?
The IUPAC name of 4-bromo-2-[(5-fluoro-2-pyridinyl)methyl]-5,6,7,8-tetrahydroisoquinolin-1-one (CID 138005877) is 4-bromo-2-[(5-fluoro-2-pyridinyl)methyl]-5,6,7,8-tetrahydroisoquinolin-1-one.
What is the SMILES notation for 4-bromo-2-[(5-fluoro-2-pyridinyl)methyl]-5,6,7,8-tetrahydroisoquinolin-1-one?
The canonical SMILES for 4-bromo-2-[(5-fluoro-2-pyridinyl)methyl]-5,6,7,8-tetrahydroisoquinolin-1-one is O=c1c2c(c(Br)cn1Cc1ccc(F)cn1)CCCC2.
What is the InChIKey of 4-bromo-2-[(5-fluoro-2-pyridinyl)methyl]-5,6,7,8-tetrahydroisoquinolin-1-one?
The InChIKey is LRXZVCGZSHXDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O/c16-14-9-19(8-11-6-5-10(17)7-18-11)15(20)13-4-2-1-3-12(13)14/h5-7,9H,1-4,8H2.
What are the key properties of 4-bromo-2-[(5-fluoro-2-pyridinyl)methyl]-5,6,7,8-tetrahydroisoquinolin-1-one?
4-bromo-2-[(5-fluoro-2-pyridinyl)methyl]-5,6,7,8-tetrahydroisoquinolin-1-one has a molecular weight of 337.19 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(5-fluoro-2-pyridinyl)methyl]-5,6,7,8-tetrahydroisoquinolin-1-one is sourced from PubChem (CID 138005877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).