2-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one

C21H16F3N3O2 — CID 70974650

IUPAC2-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2CCN1Cc1ncccn1
InChIInChI=1S/C21H16F3N3O2/c22-21(23,24)29-17-6-4-14(5-7-17)16-3-2-15-8-11-27(20(28)18(15)12-16)13-19-25-9-1-10-26-19/h1-7,9-10,12H,8,11,13H2
InChIKeyQNXBTVBOEROPHJ-UHFFFAOYSA-N
MW399.37 g/mol
LogP4.24
Rot. Bonds4

About 2-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one

2-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 70974650) has the molecular formula C21H16F3N3O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is 2-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID70974650
Molecular FormulaC21H16F3N3O2
Molecular Weight399.37 g/mol
Exact Mass399.12
IUPAC Name2-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2CCN1Cc1ncccn1
InChIInChI=1S/C21H16F3N3O2/c22-21(23,24)29-17-6-4-14(5-7-17)16-3-2-15-8-11-27(20(28)18(15)12-16)13-19-25-9-1-10-26-19/h1-7,9-10,12H,8,11,13H2
InChIKeyQNXBTVBOEROPHJ-UHFFFAOYSA-N
XLogP4.24
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one (CID 70974650) is 2-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one is O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2CCN1Cc1ncccn1.
What is the InChIKey of 2-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is QNXBTVBOEROPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2/c22-21(23,24)29-17-6-4-14(5-7-17)16-3-2-15-8-11-27(20(28)18(15)12-16)13-19-25-9-1-10-26-19/h1-7,9-10,12H,8,11,13H2.
What are the key properties of 2-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one?
2-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 399.37 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 70974650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).