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CAS 108895-98-3 Carbamic acid, N-(2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-, phenylmethyl ester molecular structure lightbox
CAS RN: 108895-98-3

Carbamic acid, N-(2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-, phenylmethyl ester

  • Product code: SSC-010086
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 108895-98-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

108895-98-3 / benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate

benzyl (2-oxo-5-phenyl-2,3-dihydro-1h-benzo[e][1,4]diazepin-3-yl)carbamate | Z-(R,S)-3-amino-2-oxo-5-phenyl-1,4-benzodiazepine | benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate

Standard CAS: 108895-98-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
108895-98-3
Multi CAS
No
Molecular Formula
C23H19N3O3
Molecular Weight
385.400000
Exact Mass
385.142641
SMILES
C1=CC=C(C=C1)COC(=O)NC2C(=O)NC3=CC=CC=C3C(=N2)C4=CC=CC=C4
InChI
InChI=1S/C23H19N3O3/c27-22-21(26-23(28)29-15-16-9-3-1-4-10-16)25-20(17-11-5-2-6-12-17)18-13-7-8-14-19(18)24-22/h1-14,21H,15H2,(H,24,27)(H,26,28)
InChIKey
SJZIESNYFPDCPM-UHFFFAOYSA-N
Synonyms
benzyl (2-oxo-5-phenyl-2,3-dihydro-1h-benzo[e][1,4]diazepin-3-yl)carbamate Z-(R,S)-3-amino-2-oxo-5-phenyl-1,4-benzodiazepine benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate MFCD01074700 Carbamic acid, N-(2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-, phenylmethyl ester

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
110.7
TPSA
79.79

LogP / Solubility

WLOGP
3.73
MLOGP
3.3
XLogP3
3.8
Consensus LogP
3.61
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.74
Class (SILICOS-IT)
Slightly soluble

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)
-2.42

Drug-likeness / Medicinal Chemistry

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

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