![CAS 1017598-71-8 1′-Benzyl-6-chloro-3H-spiro[furo[3,4-c]pyridine-1,4′-piperidin]-3-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1017598-71-8.gif)
CAS RN: 1017598-71-8
1′-Benzyl-6-chloro-3H-spiro[furo[3,4-c]pyridine-1,4′-piperidin]-3-one
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250419 | 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1017598-71-8
- Purity/Analytical Methods: >99.0%
1017598-71-8 / 1'-benzyl-6-chlorospiro[furo[3,4-c]pyridine-1,4'-piperidine]-3-one
1'-benzyl-6-chloro-3H-spiro[furo[3,4-c]pyridine-1,4'-piperidin]-3-one | MFCD30730081 | C18H17ClN2O2
Basic Information
CAS
1017598-71-8
Multi CAS
No
Molecular Formula
C18H17ClN2O2
Molecular Weight
328.800000
Exact Mass
328.097856
SMILES
C1CN(CCC12C3=CC(=NC=C3C(=O)O2)Cl)CC4=CC=CC=C4
InChI
InChI=1S/C18H17ClN2O2/c19-16-10-15-14(11-20-16)17(22)23-18(15)6-8-21(9-7-18)12-13-4-2-1-3-5-13/h1-5,10-11H,6-9,12H2
InChIKey
MLRDSYVHEMKKPC-UHFFFAOYSA-N
Synonyms
1'-benzyl-6-chloro-3H-spiro[furo[3,4-c]pyridine-1,4'-piperidin]-3-one
MFCD30730081
C18H17ClN2O2
1'-benzyl-6-chlorospiro[furo[3,4-c]pyridine-1,4'-piperidine]-3-one
SCHEMBL4078219
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
87.29
TPSA
42.43
LogP / Solubility
WLOGP
3.4
MLOGP
3
XLogP3
3.1
Consensus LogP
3.17
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
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
No
Log Kp (skin permeation)
-2.31
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
4
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