1-[(3S)-3-(hydroxymethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C20H18F3NO2 — CID 170736160

IUPAC1-[(3S)-3-(hydroxymethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2C[C@H]1CO
InChIInChI=1S/C20H18F3NO2/c1-2-19(26)24-11-16-9-14(3-4-15(16)10-18(24)12-25)13-5-7-17(8-6-13)20(21,22)23/h2-9,18,25H,1,10-12H2/t18-/m0/s1
InChIKeyCZJMBFHADHDJSP-SFHVURJKSA-N
MW361.36 g/mol
LogP3.80
Rot. Bonds3

About 1-[(3S)-3-(hydroxymethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

1-[(3S)-3-(hydroxymethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 170736160) has the molecular formula C20H18F3NO2 and a molecular weight of 361.36 g/mol. Its IUPAC name is 1-[(3S)-3-(hydroxymethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(hydroxymethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID170736160
Molecular FormulaC20H18F3NO2
Molecular Weight361.36 g/mol
Exact Mass361.13
IUPAC Name1-[(3S)-3-(hydroxymethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2C[C@H]1CO
InChIInChI=1S/C20H18F3NO2/c1-2-19(26)24-11-16-9-14(3-4-15(16)10-18(24)12-25)13-5-7-17(8-6-13)20(21,22)23/h2-9,18,25H,1,10-12H2/t18-/m0/s1
InChIKeyCZJMBFHADHDJSP-SFHVURJKSA-N
XLogP3.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.80
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 1-[(3S)-3-(hydroxymethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-(hydroxymethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 170736160) is 1-[(3S)-3-(hydroxymethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-(hydroxymethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-(hydroxymethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2C[C@H]1CO.
What is the InChIKey of 1-[(3S)-3-(hydroxymethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is CZJMBFHADHDJSP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18F3NO2/c1-2-19(26)24-11-16-9-14(3-4-15(16)10-18(24)12-25)13-5-7-17(8-6-13)20(21,22)23/h2-9,18,25H,1,10-12H2/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-(hydroxymethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[(3S)-3-(hydroxymethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 361.36 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(hydroxymethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 170736160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).