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

C17H21BrFNO — CID 63442796

IUPAC6-[bromo(cycloheptyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(C(Br)C3CCCCCC3)c(F)cc2N1
InChIInChI=1S/C17H21BrFNO/c18-17(11-5-3-1-2-4-6-11)13-9-12-7-8-16(21)20-15(12)10-14(13)19/h9-11,17H,1-8H2,(H,20,21)
InChIKeyGHOXVDMQJVXOAC-UHFFFAOYSA-N
MW354.26 g/mol
LogP5.12
Rot. Bonds2

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

6-[bromo(cycloheptyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 63442796) has the molecular formula C17H21BrFNO and a molecular weight of 354.26 g/mol. Its IUPAC name is 6-[bromo(cycloheptyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[bromo(cycloheptyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
PubChem CID63442796
Molecular FormulaC17H21BrFNO
Molecular Weight354.26 g/mol
Exact Mass353.08
IUPAC Name6-[bromo(cycloheptyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(C(Br)C3CCCCCC3)c(F)cc2N1
InChIInChI=1S/C17H21BrFNO/c18-17(11-5-3-1-2-4-6-11)13-9-12-7-8-16(21)20-15(12)10-14(13)19/h9-11,17H,1-8H2,(H,20,21)
InChIKeyGHOXVDMQJVXOAC-UHFFFAOYSA-N
XLogP5.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.26
LogP ≤ 55.12
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-[cyclohexyl(hydroxy)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 61081459
6-[amino(cyclobutyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 43383703
6-[chloro(oxan-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 62215355
6-[chloro-(2-methylcyclopentyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 107182090
6-[2-cyclopropyl-1-(ethylamino)propyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 83149790
6-[bromo-(3-fluorophenyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 61096589
6-bromo-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 43457689
7-fluoro-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4-dihydro-1H-quinolin-2-one
CID 61083240
6-(1-bromooctyl)-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 63442754
6-[cyclooctyl(hydroxy)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 65023228
6-(cyclopentanecarbonyl)-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 43457549
6-[bromo-(3-chlorothiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 80642266

Frequently Asked Questions

What is the IUPAC name of 6-[bromo(cycloheptyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[bromo(cycloheptyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one (CID 63442796) is 6-[bromo(cycloheptyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[bromo(cycloheptyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[bromo(cycloheptyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(C(Br)C3CCCCCC3)c(F)cc2N1.
What is the InChIKey of 6-[bromo(cycloheptyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is GHOXVDMQJVXOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFNO/c18-17(11-5-3-1-2-4-6-11)13-9-12-7-8-16(21)20-15(12)10-14(13)19/h9-11,17H,1-8H2,(H,20,21).
What are the key properties of 6-[bromo(cycloheptyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
6-[bromo(cycloheptyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 354.26 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo(cycloheptyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 63442796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).