(5S)-5-[[6-bromo-7-(trifluoromethoxy)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one

C15H12BrF3N2O3 — CID 118414786

IUPAC(5S)-5-[[6-bromo-7-(trifluoromethoxy)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](COc2nccc3cc(Br)c(OC(F)(F)F)cc23)N1
InChIInChI=1S/C15H12BrF3N2O3/c16-11-5-8-3-4-20-14(23-7-9-1-2-13(22)21-9)10(8)6-12(11)24-15(17,18)19/h3-6,9H,1-2,7H2,(H,21,22)/t9-/m0/s1
InChIKeyJYQNQAQKTHAHGO-VIFPVBQESA-N
MW405.17 g/mol
LogP3.55
Rot. Bonds4

About (5S)-5-[[6-bromo-7-(trifluoromethoxy)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one

(5S)-5-[[6-bromo-7-(trifluoromethoxy)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one (PubChem CID 118414786) has the molecular formula C15H12BrF3N2O3 and a molecular weight of 405.17 g/mol. Its IUPAC name is (5S)-5-[[6-bromo-7-(trifluoromethoxy)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[6-bromo-7-(trifluoromethoxy)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one
PubChem CID118414786
Molecular FormulaC15H12BrF3N2O3
Molecular Weight405.17 g/mol
Exact Mass404.00
IUPAC Name(5S)-5-[[6-bromo-7-(trifluoromethoxy)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](COc2nccc3cc(Br)c(OC(F)(F)F)cc23)N1
InChIInChI=1S/C15H12BrF3N2O3/c16-11-5-8-3-4-20-14(23-7-9-1-2-13(22)21-9)10(8)6-12(11)24-15(17,18)19/h3-6,9H,1-2,7H2,(H,21,22)/t9-/m0/s1
InChIKeyJYQNQAQKTHAHGO-VIFPVBQESA-N
XLogP3.55
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.17
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[6-bromo-7-(trifluoromethoxy)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[6-bromo-7-(trifluoromethoxy)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one (CID 118414786) is (5S)-5-[[6-bromo-7-(trifluoromethoxy)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[6-bromo-7-(trifluoromethoxy)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[6-bromo-7-(trifluoromethoxy)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one is O=C1CC[C@@H](COc2nccc3cc(Br)c(OC(F)(F)F)cc23)N1.
What is the InChIKey of (5S)-5-[[6-bromo-7-(trifluoromethoxy)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one?
The InChIKey is JYQNQAQKTHAHGO-VIFPVBQESA-N. The full InChI is InChI=1S/C15H12BrF3N2O3/c16-11-5-8-3-4-20-14(23-7-9-1-2-13(22)21-9)10(8)6-12(11)24-15(17,18)19/h3-6,9H,1-2,7H2,(H,21,22)/t9-/m0/s1.
What are the key properties of (5S)-5-[[6-bromo-7-(trifluoromethoxy)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one?
(5S)-5-[[6-bromo-7-(trifluoromethoxy)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one has a molecular weight of 405.17 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[6-bromo-7-(trifluoromethoxy)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 118414786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).