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CAS 83783-77-1 3-[bis(benzyl)amino]hexahydro-2H-azepin-2-one molecular structure lightbox
CAS RN: 83783-77-1

3-[bis(benzyl)amino]hexahydro-2H-azepin-2-one

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4 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260413 200mg / 1g Confirm by inquiry Shandong Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251118 100mg Out of stock Inquiry
Batchno.20260126 1g Out of stock Inquiry
Batchno.20260122 250mg Out of stock Inquiry
  • Product code: starshine_CAS83783-77-1
  • Purity/Analytical Methods: >99.0%
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83783-77-1 / 3-(dibenzylamino)azepan-2-one

Standard CAS: 83783-77-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
83783-77-1
Multi CAS
No
Molecular Formula
C20H24N2O
Molecular Weight
308.400000
Exact Mass
308.188863
InChI
InChI=1S/C20H24N2O/c23-20-19(13-7-8-14-21-20)22(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-6,9-12,19H,7-8,13-16H2,(H,21,23)
InChIKey
BRAYCQJGMBISSA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
92.78
TPSA
32.34

LogP / Solubility

WLOGP
3.36
MLOGP
2.97
XLogP3
3.5
Consensus LogP
3.28
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
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)
-2.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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