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CAS 279254-14-7 Tert-Butyl 3-Bromo-5,6-Dihydrospiro[Benzo[D]Imidazo[1,2-A]Azepine-11,4′-Piperidine]-1′-Carboxylate molecular structure lightbox
CAS RN: 279254-14-7

Tert-Butyl 3-Bromo-5,6-Dihydrospiro[Benzo[D]Imidazo[1,2-A]Azepine-11,4′-Piperidine]-1′-Carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251207 100mg / 250mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS279254-14-7
  • Purity/Analytical Methods: >99.0%
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279254-14-7 / tert-butyl 3-bromospiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-1'-carboxylate

Standard CAS: 279254-14-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
279254-14-7
Multi CAS
No
Molecular Formula
C21H26BrN3O2
Molecular Weight
432.400000
Exact Mass
431.120840
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)C3=CC=CC=C3CCN4C2=NC=C4Br
InChI
InChI=1S/C21H26BrN3O2/c1-20(2,3)27-19(26)24-12-9-21(10-13-24)16-7-5-4-6-15(16)8-11-25-17(22)14-23-18(21)25/h4-7,14H,8-13H2,1-3H3
InChIKey
RJPIJBPVBANEFJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
11
Fraction Csp3
0.52
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
107.89
TPSA
47.36

LogP / Solubility

WLOGP
4.52
MLOGP
4
XLogP3
4.1
Consensus LogP
4.21
Log S (ESOL)
-5.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.22
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)
-2.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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