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CAS 1823457-68-6 (3S,4R)-1-benzyl-3-(2-iodoethyl)-4-phenylazetidin-2-one molecular structure lightbox
CAS RN: 1823457-68-6

(3S,4R)-1-benzyl-3-(2-iodoethyl)-4-phenylazetidin-2-one

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260411 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINS926592
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1823457-68-6 / (3S,4R)-1-benzyl-3-(2-iodoethyl)-4-phenylazetidin-2-one

Standard CAS: 1823457-68-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1823457-68-6
Multi CAS
No
Molecular Formula
C18H18INO
Molecular Weight
391.200000
Exact Mass
391.043310
SMILES
C1=CC=C(C=C1)CN2[C@H]([C@@H](C2=O)CCI)C3=CC=CC=C3
InChI
InChI=1S/C18H18INO/c19-12-11-16-17(15-9-5-2-6-10-15)20(18(16)21)13-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2/t16-,17-/m0/s1
InChIKey
IIYGPTJFKIUKIB-IRXDYDNUSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
93.17
TPSA
20.31

LogP / Solubility

WLOGP
4.21
MLOGP
3.73
XLogP3
4.1
Consensus LogP
4.01
Log S (ESOL)
-5.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.3
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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