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CAS 1923052-20-3 7-Fluoro-2,2-dimethyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-carbonitrile molecular structure lightbox
CAS RN: 1923052-20-3

7-Fluoro-2,2-dimethyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-carbonitrile

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250429 100mg Out of stock 15 business days Inquiry
  • Product code: LINF902117
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1923052-20-3 / 7-fluoro-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-carbonitrile

Standard CAS: 1923052-20-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1923052-20-3
Multi CAS
No
Molecular Formula
C11H11FN2O
Molecular Weight
206.220000
Exact Mass
206.085541
SMILES
CC1(CNC2=C(O1)C=C(C(=C2)C#N)F)C
InChI
InChI=1S/C11H11FN2O/c1-11(2)6-14-9-3-7(5-13)8(12)4-10(9)15-11/h3-4,14H,6H2,1-2H3
InChIKey
RQYFBEBUJLTEOX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.31
TPSA
45.05

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
2.1
Consensus LogP
2.13
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
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)
-2.36

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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