1-(6-bromo-2-methoxyquinolin-3-yl)-6-chloro-1-phenylhexan-2-one

C22H21BrClNO2 — CID 59239951

IUPAC1-(6-bromo-2-methoxyquinolin-3-yl)-6-chloro-1-phenylhexan-2-one
SMILESCOc1nc2ccc(Br)cc2cc1C(C(=O)CCCCCl)c1ccccc1
InChIInChI=1S/C22H21BrClNO2/c1-27-22-18(14-16-13-17(23)10-11-19(16)25-22)21(15-7-3-2-4-8-15)20(26)9-5-6-12-24/h2-4,7-8,10-11,13-14,21H,5-6,9,12H2,1H3
InChIKeyHALRAFZGBILBGH-UHFFFAOYSA-N
MW446.77 g/mol
LogP6.12
Rot. Bonds8

About 1-(6-bromo-2-methoxyquinolin-3-yl)-6-chloro-1-phenylhexan-2-one

1-(6-bromo-2-methoxyquinolin-3-yl)-6-chloro-1-phenylhexan-2-one (PubChem CID 59239951) has the molecular formula C22H21BrClNO2 and a molecular weight of 446.77 g/mol. Its IUPAC name is 1-(6-bromo-2-methoxyquinolin-3-yl)-6-chloro-1-phenylhexan-2-one.

Molecular Properties

Compound Name1-(6-bromo-2-methoxyquinolin-3-yl)-6-chloro-1-phenylhexan-2-one
PubChem CID59239951
Molecular FormulaC22H21BrClNO2
Molecular Weight446.77 g/mol
Exact Mass445.04
IUPAC Name1-(6-bromo-2-methoxyquinolin-3-yl)-6-chloro-1-phenylhexan-2-one
SMILESCOc1nc2ccc(Br)cc2cc1C(C(=O)CCCCCl)c1ccccc1
InChIInChI=1S/C22H21BrClNO2/c1-27-22-18(14-16-13-17(23)10-11-19(16)25-22)21(15-7-3-2-4-8-15)20(26)9-5-6-12-24/h2-4,7-8,10-11,13-14,21H,5-6,9,12H2,1H3
InChIKeyHALRAFZGBILBGH-UHFFFAOYSA-N
XLogP6.12
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.77
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(6-bromo-2-methoxyquinolin-3-yl)-6-chloro-1-phenylhexan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(diethylamino)propanamide
CID 72548025
1-(6-bromo-2-methoxyquinolin-3-yl)-3-methylsulfanyl-1,2-diphenylpropan-2-ol
CID 143687575
(1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine
CID 139236694
N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-methyl-2-(methylamino)butanamide
CID 141408684
(3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal
CID 176915260
7-[benzyl(methyl)amino]-3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-phenylheptan-3-ol
CID 59200518
N-(4-acetylphenyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(2-phenylethylamino)acetamide
CID 141332675
N-(1-adamantyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 141302852
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol
CID 151186743
(2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 138110294
3-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-(4-methylpiperazin-1-yl)-1-phenylheptan-3-ol
CID 118195579
(3R,4R)-4-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-3-[(dimethylamino)methyl]-2,3-dihydrochromen-4-ol
CID 139186270

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-methoxyquinolin-3-yl)-6-chloro-1-phenylhexan-2-one?
The IUPAC name of 1-(6-bromo-2-methoxyquinolin-3-yl)-6-chloro-1-phenylhexan-2-one (CID 59239951) is 1-(6-bromo-2-methoxyquinolin-3-yl)-6-chloro-1-phenylhexan-2-one.
What is the SMILES notation for 1-(6-bromo-2-methoxyquinolin-3-yl)-6-chloro-1-phenylhexan-2-one?
The canonical SMILES for 1-(6-bromo-2-methoxyquinolin-3-yl)-6-chloro-1-phenylhexan-2-one is COc1nc2ccc(Br)cc2cc1C(C(=O)CCCCCl)c1ccccc1.
What is the InChIKey of 1-(6-bromo-2-methoxyquinolin-3-yl)-6-chloro-1-phenylhexan-2-one?
The InChIKey is HALRAFZGBILBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrClNO2/c1-27-22-18(14-16-13-17(23)10-11-19(16)25-22)21(15-7-3-2-4-8-15)20(26)9-5-6-12-24/h2-4,7-8,10-11,13-14,21H,5-6,9,12H2,1H3.
What are the key properties of 1-(6-bromo-2-methoxyquinolin-3-yl)-6-chloro-1-phenylhexan-2-one?
1-(6-bromo-2-methoxyquinolin-3-yl)-6-chloro-1-phenylhexan-2-one has a molecular weight of 446.77 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-methoxyquinolin-3-yl)-6-chloro-1-phenylhexan-2-one is sourced from PubChem (CID 59239951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).