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CAS 1129278-73-4 4-phenyl-3,4-dihydro-2H-benzo[e][1,3]oxazin-2-one molecular structure lightbox
CAS RN: 1129278-73-4

4-phenyl-3,4-dihydro-2H-benzo[e][1,3]oxazin-2-one

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  • Product code: starshine_CAS1129278-73-4
  • Purity/Analytical Methods: >99.0%
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1129278-73-4 / 4-phenyl-3,4-dihydro-1,3-benzoxazin-2-one

DTXSID70856016 | 4-Phenyl-3,4-dihydro-2H-1,3-benzoxazin-2-one | RefChem:1071401

Standard CAS: 1129278-73-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1129278-73-4
Multi CAS
No
Molecular Formula
C14H11NO2
Molecular Weight
225.240000
Exact Mass
225.078979
SMILES
C1=CC=C(C=C1)C2C3=CC=CC=C3OC(=O)N2
InChI
InChI=1S/C14H11NO2/c16-14-15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)17-14/h1-9,13H,(H,15,16)
InChIKey
MFDUOPFNWJRTBJ-UHFFFAOYSA-N
Synonyms
DTXSID70856016 4-Phenyl-3,4-dihydro-2H-1,3-benzoxazin-2-one RefChem:1071401 DTXCID10806757 4-Phenyl-3,4-dihydro-2H-benzo[e][1,3]oxazin-2-one

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
63.89
TPSA
38.33

LogP / Solubility

WLOGP
2.88
MLOGP
2.54
XLogP3
2.8
Consensus LogP
2.74
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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