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CAS 109069-15-0 1,4-oxazepin-3(2H)-one, tetrahydro-4-(phenylmethyl)- molecular structure lightbox
CAS RN: 109069-15-0

1,4-oxazepin-3(2H)-one, tetrahydro-4-(phenylmethyl)-

  • Product code: SSC-010229
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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 109069-15-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

109069-15-0 / 4-benzyl-1,4-oxazepan-3-one

4-benzyl-1,4-oxazepan-3-one | MFCD15146415 | 1,4-Oxazepin-3(2H)-one, tetrahydro-4-(phenylmethyl)-

Standard CAS: 109069-15-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
109069-15-0
Multi CAS
No
Molecular Formula
C12H15NO2
Molecular Weight
205.250000
Exact Mass
205.110279
SMILES
C1CN(C(=O)COC1)CC2=CC=CC=C2
InChI
InChI=1S/C12H15NO2/c14-12-10-15-8-4-7-13(12)9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2
InChIKey
JQTFNRBQFFGXJY-UHFFFAOYSA-N
Synonyms
4-benzyl-1,4-oxazepan-3-one MFCD15146415 1,4-Oxazepin-3(2H)-one, tetrahydro-4-(phenylmethyl)- 4-benzyl-[1,4]oxazepan-3-one SCHEMBL2794226

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
57.3
TPSA
29.54

LogP / Solubility

WLOGP
1.44
MLOGP
1.26
XLogP3
1.2
Consensus LogP
1.3
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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