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CAS 1341674-79-0 7-bromo-5-fluoro-3,4-dihydroisoquinolin-1(2H)-one molecular structure lightbox
CAS RN: 1341674-79-0

7-bromo-5-fluoro-3,4-dihydroisoquinolin-1(2H)-one

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4 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250219 100mg Out of stock Inquiry
Batchno.20260615 250mg Out of stock 5-7 business days Inquiry
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  • Product code: starshine_CAS1341674-79-0
  • Purity/Analytical Methods: >99.0%
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1341674-79-0 / 7-bromo-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one

Standard CAS: 1341674-79-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1341674-79-0
Multi CAS
No
Molecular Formula
C9H7BrFNO
Molecular Weight
244.060000
Exact Mass
242.969500
SMILES
C1CNC(=O)C2=C1C(=CC(=C2)Br)F
InChI
InChI=1S/C9H7BrFNO/c10-5-3-7-6(8(11)4-5)1-2-12-9(7)13/h3-4H,1-2H2,(H,12,13)
InChIKey
SWDNXUOHYHBRNG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.14
TPSA
29.1

LogP / Solubility

WLOGP
1.87
MLOGP
1.65
XLogP3
2
Consensus LogP
1.84
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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