6-[bromo-(3-fluorophenyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one

C16H12BrF2NO — CID 61096589

IUPAC6-[bromo-(3-fluorophenyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(C(Br)c3cccc(F)c3)c(F)cc2N1
InChIInChI=1S/C16H12BrF2NO/c17-16(10-2-1-3-11(18)6-10)12-7-9-4-5-15(21)20-14(9)8-13(12)19/h1-3,6-8,16H,4-5H2,(H,20,21)
InChIKeyPSYPTYFFMSWLEM-UHFFFAOYSA-N
MW352.18 g/mol
LogP4.33
Rot. Bonds2

About 6-[bromo-(3-fluorophenyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one

6-[bromo-(3-fluorophenyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 61096589) has the molecular formula C16H12BrF2NO and a molecular weight of 352.18 g/mol. Its IUPAC name is 6-[bromo-(3-fluorophenyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[bromo-(3-fluorophenyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
PubChem CID61096589
Molecular FormulaC16H12BrF2NO
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name6-[bromo-(3-fluorophenyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(C(Br)c3cccc(F)c3)c(F)cc2N1
InChIInChI=1S/C16H12BrF2NO/c17-16(10-2-1-3-11(18)6-10)12-7-9-4-5-15(21)20-14(9)8-13(12)19/h1-3,6-8,16H,4-5H2,(H,20,21)
InChIKeyPSYPTYFFMSWLEM-UHFFFAOYSA-N
XLogP4.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[bromo-(3-chlorothiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 80642266
6-[chloro-(3-methylphenyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 61086076
6-[chloro-(3-fluorophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61083566
6-[chloro-(2-fluorophenyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 61086278
6-[amino-(4-chlorophenyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 43457663
6-[(4-chlorophenyl)-hydroxymethyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 61080517
6-[bromo(cycloheptyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 63442796
7-fluoro-6-(3-fluorobenzoyl)-3,4-dihydro-1H-quinolin-2-one
CID 43457547
7-[(3-fluorophenyl)-hydroxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61082022
6-[bromo-(4-methoxythiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 81119515
6-[cyclohexyl(hydroxy)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 61081459
6-[bromo-(2,3-dimethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61098118

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(3-fluorophenyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[bromo-(3-fluorophenyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one (CID 61096589) is 6-[bromo-(3-fluorophenyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[bromo-(3-fluorophenyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[bromo-(3-fluorophenyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(C(Br)c3cccc(F)c3)c(F)cc2N1.
What is the InChIKey of 6-[bromo-(3-fluorophenyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is PSYPTYFFMSWLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2NO/c17-16(10-2-1-3-11(18)6-10)12-7-9-4-5-15(21)20-14(9)8-13(12)19/h1-3,6-8,16H,4-5H2,(H,20,21).
What are the key properties of 6-[bromo-(3-fluorophenyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
6-[bromo-(3-fluorophenyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 352.18 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(3-fluorophenyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 61096589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).