7-[amino-(3-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one

C16H14BrFN2O — CID 107950641

IUPAC7-[amino-(3-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNC(c1ccc2c(c1)C(=O)NCC2)c1cccc(Br)c1F
InChIInChI=1S/C16H14BrFN2O/c17-13-3-1-2-11(14(13)18)15(19)10-5-4-9-6-7-20-16(21)12(9)8-10/h1-5,8,15H,6-7,19H2,(H,20,21)
InChIKeyPAOOPOYEPACDIX-UHFFFAOYSA-N
MW349.20 g/mol
LogP2.92
Rot. Bonds2

About 7-[amino-(3-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one

7-[amino-(3-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 107950641) has the molecular formula C16H14BrFN2O and a molecular weight of 349.20 g/mol. Its IUPAC name is 7-[amino-(3-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[amino-(3-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID107950641
Molecular FormulaC16H14BrFN2O
Molecular Weight349.20 g/mol
Exact Mass348.03
IUPAC Name7-[amino-(3-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNC(c1ccc2c(c1)C(=O)NCC2)c1cccc(Br)c1F
InChIInChI=1S/C16H14BrFN2O/c17-13-3-1-2-11(14(13)18)15(19)10-5-4-9-6-7-20-16(21)12(9)8-10/h1-5,8,15H,6-7,19H2,(H,20,21)
InChIKeyPAOOPOYEPACDIX-UHFFFAOYSA-N
XLogP2.92
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

7-[amino-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 107961053
7-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 79982036
7-[amino-(3-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 80644575
(3-bromo-2-fluorophenyl)-(3,5-difluorophenyl)methanamine
CID 106645435
7-bromo-3,4-dihydro-2H-isoquinolin-1-one
CID 25067330
7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 107964295
7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 80538873
(3-bromo-2-fluorophenyl)-[3-(trifluoromethyl)phenyl]methanamine
CID 106645279
6-[amino-(3-bromo-2-fluorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 107950552
(4-bromo-3,5-dimethylphenyl)-(3-bromo-2-fluorophenyl)methanamine
CID 106646192
(3-bromo-2-fluorophenyl)-(4-tert-butylphenyl)methanamine
CID 106648227
7-[(3-bromo-2-fluorophenyl)-fluoromethyl]-2,3-dihydro-1H-indole
CID 106647083

Frequently Asked Questions

What is the IUPAC name of 7-[amino-(3-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[amino-(3-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 107950641) is 7-[amino-(3-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[amino-(3-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[amino-(3-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one is NC(c1ccc2c(c1)C(=O)NCC2)c1cccc(Br)c1F.
What is the InChIKey of 7-[amino-(3-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is PAOOPOYEPACDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O/c17-13-3-1-2-11(14(13)18)15(19)10-5-4-9-6-7-20-16(21)12(9)8-10/h1-5,8,15H,6-7,19H2,(H,20,21).
What are the key properties of 7-[amino-(3-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
7-[amino-(3-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 349.20 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[amino-(3-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 107950641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).