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CAS 1798310-55-0 N-(2,5-dichlorophenyl)-4-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide molecular structure lightbox
CAS RN: 1798310-55-0

N-(2,5-dichlorophenyl)-4-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

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  • Product code: starshine_CAS1798310-55-0
  • Purity/Analytical Methods: >99.0%
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1798310-55-0 / N-(2,5-dichlorophenyl)-4-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

Standard CAS: 1798310-55-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1798310-55-0
Multi CAS
No
Molecular Formula
C21H18Cl2N2O3
Molecular Weight
417.300000
Exact Mass
416.069448
SMILES
CC1=C(C(C2=C(N1)CCCC2=O)C3=CC=CO3)C(=O)NC4=C(C=CC(=C4)Cl)Cl
InChI
InChI=1S/C21H18Cl2N2O3/c1-11-18(21(27)25-15-10-12(22)7-8-13(15)23)20(17-6-3-9-28-17)19-14(24-11)4-2-5-16(19)26/h3,6-10,20,24H,2,4-5H2,1H3,(H,25,27)
InChIKey
GGTYQECCGLBHGS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
11
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
108.26
TPSA
71.34

LogP / Solubility

WLOGP
5.19
MLOGP
4.6
XLogP3
3.8
Consensus LogP
4.53
Log S (ESOL)
-5.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.04
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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