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CAS 1097920-65-4 1-(7-chloro-6-nitro-3,4-dihydroisoquinolin-2(1H)-yl)-2,2,2-trifluoroethanone molecular structure lightbox
CAS RN: 1097920-65-4

1-(7-chloro-6-nitro-3,4-dihydroisoquinolin-2(1H)-yl)-2,2,2-trifluoroethanone

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Batchno.20250623 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1097920-65-4
  • Purity/Analytical Methods: >99.0%
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1097920-65-4 / 1-(7-chloro-6-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone

1-(7-Chloro-6-nitro-3,4-dihydroisoquinolin-2(1H)-yl)-2,2,2-trifluoroethanone | 1-(7-chloro-6-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone | 1-(7-chloro-6-nitro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2,2,2-trifluoroethan-1-one

Standard CAS: 1097920-65-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1097920-65-4
Multi CAS
No
Molecular Formula
C11H8ClF3N2O3
Molecular Weight
308.640000
Exact Mass
308.017554
SMILES
C1CN(CC2=CC(=C(C=C21)[N+](=O)[O-])Cl)C(=O)C(F)(F)F
InChI
InChI=1S/C11H8ClF3N2O3/c12-8-3-7-5-16(10(18)11(13,14)15)2-1-6(7)4-9(8)17(19)20/h3-4H,1-2,5H2
InChIKey
WIYRBMFDSXLCCU-UHFFFAOYSA-N
Synonyms
1-(7-Chloro-6-nitro-3,4-dihydroisoquinolin-2(1H)-yl)-2,2,2-trifluoroethanone 1-(7-chloro-6-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone 1-(7-chloro-6-nitro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2,2,2-trifluoroethan-1-one 1-(7-Chloro-6-nitro-3,4-dihydroisoquinolin-2(1H)-yl)-2,2,2-trifluoroethan-1-one SCHEMBL2847862

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
63.28
TPSA
63.45

LogP / Solubility

WLOGP
2.7
MLOGP
2.38
XLogP3
2.8
Consensus LogP
2.63
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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