![CAS 1466558-30-4 tert-butyl ((3S,4S)-7-cyano-4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)carbamate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1466558-30-4.gif)
CAS RN: 1466558-30-4
tert-butyl ((3S,4S)-7-cyano-4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)carbamate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260523 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1466558-30-4
- Purity/Analytical Methods: >99.0%
1466558-30-4 / tert-butyl N-[(3S,4S)-7-cyano-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-3-yl]carbamate
Basic Information
CAS
1466558-30-4
Multi CAS
No
Molecular Formula
C16H20N4O3
Molecular Weight
316.350000
Exact Mass
316.153541
SMILES
C[C@H]1[C@@H](C(=O)NC2=C(N1)C=C(C=C2)C#N)NC(=O)OC(C)(C)C
InChI
InChI=1S/C16H20N4O3/c1-9-13(20-15(22)23-16(2,3)4)14(21)19-11-6-5-10(8-17)7-12(11)18-9/h5-7,9,13,18H,1-4H3,(H,19,21)(H,20,22)/t9-,13-/m0/s1
InChIKey
GNMAYYCMPYARII-ZANVPECISA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
3
Molar refractivity
86.03
TPSA
103.25
LogP / Solubility
WLOGP
2.2
MLOGP
1.95
XLogP3
1.8
Consensus LogP
1.98
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.08
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 1467057-57-3 tert-butyl 7-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[b][1,4]oxazine-4(3H)-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1467057-57-3.gif)
