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CAS 103421-61-0 (Z)-tert-butyl 1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-ylcarbamat molecular structure lightbox
CAS RN: 103421-61-0

(Z)-tert-butyl 1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-ylcarbamat

  • Product code: SSC-004951
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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 103421-61-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

103421-61-0 / 3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

3-AMINO-1-METHYL-5-PHENYL-1H-BENZO[E][1,4]DIAZEPIN-2(3H)-ONE | 3-Amino-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one | MFCD00277751

Standard CAS: 103421-61-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
103421-61-0
Multi CAS
Yes
Molecular Formula
C16H15N3O
Molecular Weight
265.310000
Exact Mass
265.121512
SMILES
CN1C2=CC=CC=C2C(=NC(C1=O)N)C3=CC=CC=C3
InChI
InChI=1S/C16H15N3O/c1-19-13-10-6-5-9-12(13)14(18-15(17)16(19)20)11-7-3-2-4-8-11/h2-10,15H,17H2,1H3
InChIKey
MWASGDJOVNIDEM-UHFFFAOYSA-N
Synonyms
3-AMINO-1-METHYL-5-PHENYL-1H-BENZO[E][1,4]DIAZEPIN-2(3H)-ONE 3-Amino-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one MFCD00277751 3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one 2H-1,4-Benzodiazepin-2-one,3-amino-1,3-dihydro-1-methyl-5-phenyl-, (3R)-

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
79.91
TPSA
58.69

LogP / Solubility

WLOGP
1.79
MLOGP
1.58
XLogP3
1.3
Consensus LogP
1.56
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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