CAS RN: 1228554-70-8
Methyl 2-(2,6-difluoro-4-methoxycarbonylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250906 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: LINM929695
1228554-70-8 / methyl 2-(2,6-difluoro-4-methoxycarbonylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
Basic Information
CAS
1228554-70-8
Multi CAS
No
Molecular Formula
C19H17F2NO4
Molecular Weight
361.300000
Exact Mass
361.112564
SMILES
COC(=O)C1=CC2=C(CN(CC2)C3=C(C=C(C=C3F)C(=O)OC)F)C=C1
InChI
InChI=1S/C19H17F2NO4/c1-25-18(23)12-3-4-13-10-22(6-5-11(13)7-12)17-15(20)8-14(9-16(17)21)19(24)26-2/h3-4,7-9H,5-6,10H2,1-2H3
InChIKey
NEWUAYQDDDIRGY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
90.23
TPSA
55.84
LogP / Solubility
WLOGP
3.1
MLOGP
2.75
XLogP3
3.5
Consensus LogP
3.12
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
