3-[(1S)-1-aminoethyl]-8-chloro-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

C18H14ClF3N2O — CID 71235928

IUPAC3-[(1S)-1-aminoethyl]-8-chloro-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESC[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14ClF3N2O/c1-10(23)15-8-11-4-2-7-14(19)16(11)17(25)24(15)13-6-3-5-12(9-13)18(20,21)22/h2-10H,23H2,1H3/t10-/m0/s1
InChIKeyKSEGOUUHPWDLFX-JTQLQIEISA-N
MW366.77 g/mol
LogP4.68
Rot. Bonds2

About 3-[(1S)-1-aminoethyl]-8-chloro-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

3-[(1S)-1-aminoethyl]-8-chloro-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (PubChem CID 71235928) has the molecular formula C18H14ClF3N2O and a molecular weight of 366.77 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-8-chloro-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-aminoethyl]-8-chloro-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
PubChem CID71235928
Molecular FormulaC18H14ClF3N2O
Molecular Weight366.77 g/mol
Exact Mass366.07
IUPAC Name3-[(1S)-1-aminoethyl]-8-chloro-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESC[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14ClF3N2O/c1-10(23)15-8-11-4-2-7-14(19)16(11)17(25)24(15)13-6-3-5-12(9-13)18(20,21)22/h2-10H,23H2,1H3/t10-/m0/s1
InChIKeyKSEGOUUHPWDLFX-JTQLQIEISA-N
XLogP4.68
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.77
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (CID 71235928) is 3-[(1S)-1-aminoethyl]-8-chloro-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-aminoethyl]-8-chloro-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-aminoethyl]-8-chloro-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is C[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[(1S)-1-aminoethyl]-8-chloro-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The InChIKey is KSEGOUUHPWDLFX-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14ClF3N2O/c1-10(23)15-8-11-4-2-7-14(19)16(11)17(25)24(15)13-6-3-5-12(9-13)18(20,21)22/h2-10H,23H2,1H3/t10-/m0/s1.
What are the key properties of 3-[(1S)-1-aminoethyl]-8-chloro-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
3-[(1S)-1-aminoethyl]-8-chloro-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one has a molecular weight of 366.77 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminoethyl]-8-chloro-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 71235928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).