7-amino-2-[(3,5-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one

C16H14F2N2O — CID 105403399

IUPAC7-amino-2-[(3,5-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESNc1ccc2c(c1)C(=O)N(Cc1cc(F)cc(F)c1)CC2
InChIInChI=1S/C16H14F2N2O/c17-12-5-10(6-13(18)7-12)9-20-4-3-11-1-2-14(19)8-15(11)16(20)21/h1-2,5-8H,3-4,9,19H2
InChIKeyFVEGQSGWTBVZJJ-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.75
Rot. Bonds2

About 7-amino-2-[(3,5-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one

7-amino-2-[(3,5-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 105403399) has the molecular formula C16H14F2N2O and a molecular weight of 288.30 g/mol. Its IUPAC name is 7-amino-2-[(3,5-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-amino-2-[(3,5-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID105403399
Molecular FormulaC16H14F2N2O
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name7-amino-2-[(3,5-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESNc1ccc2c(c1)C(=O)N(Cc1cc(F)cc(F)c1)CC2
InChIInChI=1S/C16H14F2N2O/c17-12-5-10(6-13(18)7-12)9-20-4-3-11-1-2-14(19)8-15(11)16(20)21/h1-2,5-8H,3-4,9,19H2
InChIKeyFVEGQSGWTBVZJJ-UHFFFAOYSA-N
XLogP2.75
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-2-[(3,5-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-amino-2-[(3,5-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one (CID 105403399) is 7-amino-2-[(3,5-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-amino-2-[(3,5-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-amino-2-[(3,5-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one is Nc1ccc2c(c1)C(=O)N(Cc1cc(F)cc(F)c1)CC2.
What is the InChIKey of 7-amino-2-[(3,5-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is FVEGQSGWTBVZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O/c17-12-5-10(6-13(18)7-12)9-20-4-3-11-1-2-14(19)8-15(11)16(20)21/h1-2,5-8H,3-4,9,19H2.
What are the key properties of 7-amino-2-[(3,5-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one?
7-amino-2-[(3,5-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 288.30 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-[(3,5-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 105403399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).