![CAS 1258638-81-1 tert-Butyl 6-fluoro-2-oxo-1,2-dihydrospiro[indole-3,4′-piperidine]-1′-carboxylat molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1258638-81-1.gif)
CAS RN: 1258638-81-1
tert-Butyl 6-fluoro-2-oxo-1,2-dihydrospiro[indole-3,4′-piperidine]-1′-carboxylat
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1258638-81-1
- Purity/Analytical Methods: >99.0%
1258638-81-1 / tert-butyl 6-fluoro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate
Basic Information
CAS
1258638-81-1
Multi CAS
No
Molecular Formula
C17H21FN2O3
Molecular Weight
320.360000
Exact Mass
320.153621
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)C3=C(C=C(C=C3)F)NC2=O
InChI
InChI=1S/C17H21FN2O3/c1-16(2,3)23-15(22)20-8-6-17(7-9-20)12-5-4-11(18)10-13(12)19-14(17)21/h4-5,10H,6-9H2,1-3H3,(H,19,21)
InChIKey
PYLFDGYPSHRWHG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
83.75
TPSA
58.64
LogP / Solubility
WLOGP
3.05
MLOGP
2.7
XLogP3
2.1
Consensus LogP
2.62
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.27
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)
-2.51
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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![CAS 1258639-06-3 1′-Boc-1,2-Dihydro-6-methoxy-2-oxo-spiro[3H-indole-3,4′-piperidine] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1258639-06-3.gif)
