(E)-N-[2-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enamide

C21H16BrF5N2O2 — CID 176734389

IUPAC(E)-N-[2-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1F)NCC(=O)N1CCc2cc(Br)cc(F)c2C1
InChIInChI=1S/C21H16BrF5N2O2/c22-15-7-13-5-6-29(11-16(13)18(24)9-15)20(31)10-28-19(30)4-2-12-1-3-14(8-17(12)23)21(25,26)27/h1-4,7-9H,5-6,10-11H2,(H,28,30)/b4-2+
InChIKeyRWXZGJKPCQQZNO-DUXPYHPUSA-N
MW503.27 g/mol
LogP4.46
Rot. Bonds4

About (E)-N-[2-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176734389) has the molecular formula C21H16BrF5N2O2 and a molecular weight of 503.27 g/mol. Its IUPAC name is (E)-N-[2-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176734389
Molecular FormulaC21H16BrF5N2O2
Molecular Weight503.27 g/mol
Exact Mass502.03
IUPAC Name(E)-N-[2-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1F)NCC(=O)N1CCc2cc(Br)cc(F)c2C1
InChIInChI=1S/C21H16BrF5N2O2/c22-15-7-13-5-6-29(11-16(13)18(24)9-15)20(31)10-28-19(30)4-2-12-1-3-14(8-17(12)23)21(25,26)27/h1-4,7-9H,5-6,10-11H2,(H,28,30)/b4-2+
InChIKeyRWXZGJKPCQQZNO-DUXPYHPUSA-N
XLogP4.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.27
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176734389) is (E)-N-[2-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(C(F)(F)F)cc1F)NCC(=O)N1CCc2cc(Br)cc(F)c2C1.
What is the InChIKey of (E)-N-[2-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is RWXZGJKPCQQZNO-DUXPYHPUSA-N. The full InChI is InChI=1S/C21H16BrF5N2O2/c22-15-7-13-5-6-29(11-16(13)18(24)9-15)20(31)10-28-19(30)4-2-12-1-3-14(8-17(12)23)21(25,26)27/h1-4,7-9H,5-6,10-11H2,(H,28,30)/b4-2+.
What are the key properties of (E)-N-[2-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 503.27 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176734389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).