2-[[(1R,2R)-2-[(1S)-1-aminoethyl]cyclopropyl]methyl]-6-bromo-7-fluoroisoquinolin-1-one

C15H16BrFN2O — CID 169118413

IUPAC2-[[(1R,2R)-2-[(1S)-1-aminoethyl]cyclopropyl]methyl]-6-bromo-7-fluoroisoquinolin-1-one
SMILESC[C@H](N)[C@@H]1C[C@H]1Cn1ccc2cc(Br)c(F)cc2c1=O
InChIInChI=1S/C15H16BrFN2O/c1-8(18)11-4-10(11)7-19-3-2-9-5-13(16)14(17)6-12(9)15(19)20/h2-3,5-6,8,10-11H,4,7,18H2,1H3/t8-,10-,11-/m0/s1
InChIKeyTVEMISORVAQVTQ-LSJOCFKGSA-N
MW339.21 g/mol
LogP2.89
Rot. Bonds3

About 2-[[(1R,2R)-2-[(1S)-1-aminoethyl]cyclopropyl]methyl]-6-bromo-7-fluoroisoquinolin-1-one

2-[[(1R,2R)-2-[(1S)-1-aminoethyl]cyclopropyl]methyl]-6-bromo-7-fluoroisoquinolin-1-one (PubChem CID 169118413) has the molecular formula C15H16BrFN2O and a molecular weight of 339.21 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-[(1S)-1-aminoethyl]cyclopropyl]methyl]-6-bromo-7-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name2-[[(1R,2R)-2-[(1S)-1-aminoethyl]cyclopropyl]methyl]-6-bromo-7-fluoroisoquinolin-1-one
PubChem CID169118413
Molecular FormulaC15H16BrFN2O
Molecular Weight339.21 g/mol
Exact Mass338.04
IUPAC Name2-[[(1R,2R)-2-[(1S)-1-aminoethyl]cyclopropyl]methyl]-6-bromo-7-fluoroisoquinolin-1-one
SMILESC[C@H](N)[C@@H]1C[C@H]1Cn1ccc2cc(Br)c(F)cc2c1=O
InChIInChI=1S/C15H16BrFN2O/c1-8(18)11-4-10(11)7-19-3-2-9-5-13(16)14(17)6-12(9)15(19)20/h2-3,5-6,8,10-11H,4,7,18H2,1H3/t8-,10-,11-/m0/s1
InChIKeyTVEMISORVAQVTQ-LSJOCFKGSA-N
XLogP2.89
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-2-[(1S)-1-aminoethyl]cyclopropyl]methyl]-6-bromo-7-fluoroisoquinolin-1-one?
The IUPAC name of 2-[[(1R,2R)-2-[(1S)-1-aminoethyl]cyclopropyl]methyl]-6-bromo-7-fluoroisoquinolin-1-one (CID 169118413) is 2-[[(1R,2R)-2-[(1S)-1-aminoethyl]cyclopropyl]methyl]-6-bromo-7-fluoroisoquinolin-1-one.
What is the SMILES notation for 2-[[(1R,2R)-2-[(1S)-1-aminoethyl]cyclopropyl]methyl]-6-bromo-7-fluoroisoquinolin-1-one?
The canonical SMILES for 2-[[(1R,2R)-2-[(1S)-1-aminoethyl]cyclopropyl]methyl]-6-bromo-7-fluoroisoquinolin-1-one is C[C@H](N)[C@@H]1C[C@H]1Cn1ccc2cc(Br)c(F)cc2c1=O.
What is the InChIKey of 2-[[(1R,2R)-2-[(1S)-1-aminoethyl]cyclopropyl]methyl]-6-bromo-7-fluoroisoquinolin-1-one?
The InChIKey is TVEMISORVAQVTQ-LSJOCFKGSA-N. The full InChI is InChI=1S/C15H16BrFN2O/c1-8(18)11-4-10(11)7-19-3-2-9-5-13(16)14(17)6-12(9)15(19)20/h2-3,5-6,8,10-11H,4,7,18H2,1H3/t8-,10-,11-/m0/s1.
What are the key properties of 2-[[(1R,2R)-2-[(1S)-1-aminoethyl]cyclopropyl]methyl]-6-bromo-7-fluoroisoquinolin-1-one?
2-[[(1R,2R)-2-[(1S)-1-aminoethyl]cyclopropyl]methyl]-6-bromo-7-fluoroisoquinolin-1-one has a molecular weight of 339.21 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R)-2-[(1S)-1-aminoethyl]cyclopropyl]methyl]-6-bromo-7-fluoroisoquinolin-1-one is sourced from PubChem (CID 169118413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).