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CAS 1439899-53-2 tert-Butyl 6′-fluoro-2′-oxo-2′,4′-dihydro-1’H-spiro[piperidine-4,3′-quinoline]-1 molecular structure lightbox
CAS RN: 1439899-53-2

tert-Butyl 6′-fluoro-2′-oxo-2′,4′-dihydro-1’H-spiro[piperidine-4,3′-quinoline]-1

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Batchno.20260613 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1439899-53-2
  • Purity/Analytical Methods: >99.0%
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1439899-53-2 / tert-butyl 6-fluoro-2-oxospiro[1,4-dihydroquinoline-3,4'-piperidine]-1'-carboxylate

Standard CAS: 1439899-53-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1439899-53-2
Multi CAS
No
Molecular Formula
C18H23FN2O3
Molecular Weight
334.400000
Exact Mass
334.169271
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)CC3=C(C=CC(=C3)F)NC2=O
InChI
InChI=1S/C18H23FN2O3/c1-17(2,3)24-16(23)21-8-6-18(7-9-21)11-12-10-13(19)4-5-14(12)20-15(18)22/h4-5,10H,6-9,11H2,1-3H3,(H,20,22)
InChIKey
JFWJLEXCLVYXAB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
88.21
TPSA
58.64

LogP / Solubility

WLOGP
3.34
MLOGP
2.95
XLogP3
2.4
Consensus LogP
2.9
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
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)
-2.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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