![CAS 1151397-80-6 9-Fluoro-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1151397-80-6.gif)
CAS RN: 1151397-80-6
9-Fluoro-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1151397-80-6
- Purity/Analytical Methods: >99.0%
1151397-80-6 / 9-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one
9-fluoro-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one | 9-FLUORO-1,3,4,5-TETRAHYDRO-1-BENZAZEPIN-2-ONE | MFCD14584723
Basic Information
CAS
1151397-80-6
Multi CAS
No
Molecular Formula
C10H10FNO
Molecular Weight
179.190000
Exact Mass
179.074642
SMILES
C1CC2=C(C(=CC=C2)F)NC(=O)C1
InChI
InChI=1S/C10H10FNO/c11-8-5-1-3-7-4-2-6-9(13)12-10(7)8/h1,3,5H,2,4,6H2,(H,12,13)
InChIKey
KMYVMVIUWUEBAT-UHFFFAOYSA-N
Synonyms
9-fluoro-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one
9-FLUORO-1,3,4,5-TETRAHYDRO-1-BENZAZEPIN-2-ONE
MFCD14584723
2H-1-Benzazepin-2-one, 9-fluoro-1,3,4,5-tetrahydro-
9-Fluoro-4 pound not5-dihydro-1H-benzo[b]azepin-2(3H)-one
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.97
TPSA
29.1
LogP / Solubility
WLOGP
2.1
MLOGP
1.85
XLogP3
1.5
Consensus LogP
1.82
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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