Home > Compound List > Compound details
 molecular structure
click picture or here to close

1-[(2-chlorophenyl)methyl]-3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-7-fluoro-1,2-dihydroquinolin-2-one

ChemBase ID: 321068
Molecular Formular: C24H24ClFN4O
Molecular Mass: 438.9249632
Monoisotopic Mass: 438.16226731
SMILES and InChIs

SMILES:
n1(c(=O)c(cc2c1cc(cc2)F)CNCCn1nc(cc1C)C)Cc1c(Cl)cccc1
Canonical SMILES:
Fc1ccc2c(c1)n(Cc1ccccc1Cl)c(=O)c(c2)CNCCn1nc(cc1C)C
InChI:
InChI=1S/C24H24ClFN4O/c1-16-11-17(2)30(28-16)10-9-27-14-20-12-18-7-8-21(26)13-23(18)29(24(20)31)15-19-5-3-4-6-22(19)25/h3-8,11-13,27H,9-10,14-15H2,1-2H3
InChIKey:
TUVJDYFEKZXODU-UHFFFAOYSA-N

Cite this record

CBID:321068 http://www.chembase.cn/molecule-321068.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2-chlorophenyl)methyl]-3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-7-fluoro-1,2-dihydroquinolin-2-one
IUPAC Traditional name
1-[(2-chlorophenyl)methyl]-3-({[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino}methyl)-7-fluoroquinolin-2-one
Synonyms
1-(2-chlorobenzyl)-3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-7-fluoro-2(1H)-quinolinone

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11095320 external link Add to cart
Data Source Data ID Price
ChemBridge
11095320 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 1.2402275  LogD (pH = 7.4) 2.9537246 
Log P 3.9334185  Molar Refractivity 133.3264 cm3
Polarizability 46.006256 Å3 Polar Surface Area 50.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.0  LOG S -5.88 
Polar Surface Area 51.85 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle