7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde

C21H16BrClFNO2 — CID 156879488

IUPAC7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde
SMILESO=Cc1cc2c(-c3ccc(F)cc3)c(C3CCOCC3)c(Cl)nc2cc1Br
InChIInChI=1S/C21H16BrClFNO2/c22-17-10-18-16(9-14(17)11-26)19(12-1-3-15(24)4-2-12)20(21(23)25-18)13-5-7-27-8-6-13/h1-4,9-11,13H,5-8H2
InChIKeyLAXOKENAHPVKLO-UHFFFAOYSA-N
MW448.72 g/mol
LogP6.16
Rot. Bonds3

About 7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde

7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde (PubChem CID 156879488) has the molecular formula C21H16BrClFNO2 and a molecular weight of 448.72 g/mol. Its IUPAC name is 7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde.

Molecular Properties

Compound Name7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde
PubChem CID156879488
Molecular FormulaC21H16BrClFNO2
Molecular Weight448.72 g/mol
Exact Mass447.00
IUPAC Name7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde
SMILESO=Cc1cc2c(-c3ccc(F)cc3)c(C3CCOCC3)c(Cl)nc2cc1Br
InChIInChI=1S/C21H16BrClFNO2/c22-17-10-18-16(9-14(17)11-26)19(12-1-3-15(24)4-2-12)20(21(23)25-18)13-5-7-27-8-6-13/h1-4,9-11,13H,5-8H2
InChIKeyLAXOKENAHPVKLO-UHFFFAOYSA-N
XLogP6.16
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.72
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde 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

7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde;ethane
CID 156879841
7-chloro-9-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]quinoline
CID 156879517
1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid
CID 166773148
(3S)-1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid
CID 156879970
2-chloro-3-(4-fluorophenyl)pyridine-4-carbaldehyde
CID 119011703
4-(4-fluorophenyl)-5-(oxan-4-yl)-1H-pyrazol-3-amine
CID 62907249
4,6-dichloro-5-(4-fluorophenyl)-2-(oxan-3-yl)pyrimidine
CID 79431883
(3R)-1-[4-(4-fluorophenyl)-3-(oxan-4-yl)-7-phenylmethoxyquinolin-2-yl]-2-methylpyrrolidine-3-carboxylic acid
CID 166773221
7-fluoro-6-(4-fluorophenoxy)-2-[(3S)-oxolan-3-yl]-3H-quinazolin-4-one
CID 136773108
5-(oxan-4-yl)-1H-pyrazole-4-carbaldehyde
CID 82409142
4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzenesulfonic acid
CID 155285168
7-fluoro-4-(4-fluorophenyl)-3-propan-2-ylquinoline-6-carbaldehyde
CID 156879611

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde?
The IUPAC name of 7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde (CID 156879488) is 7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde.
What is the SMILES notation for 7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde?
The canonical SMILES for 7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde is O=Cc1cc2c(-c3ccc(F)cc3)c(C3CCOCC3)c(Cl)nc2cc1Br.
What is the InChIKey of 7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde?
The InChIKey is LAXOKENAHPVKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClFNO2/c22-17-10-18-16(9-14(17)11-26)19(12-1-3-15(24)4-2-12)20(21(23)25-18)13-5-7-27-8-6-13/h1-4,9-11,13H,5-8H2.
What are the key properties of 7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde?
7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde has a molecular weight of 448.72 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-chloro-4-(4-fluorophenyl)-3-(oxan-4-yl)quinoline-6-carbaldehyde is sourced from PubChem (CID 156879488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).