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CAS 2860092-76-6 1, 1-Dimethylethyl 3-(3-fluoro-4-methylbenzoyl)-3, 8-diazabicyclo[3.2.1]octane-8-carboxylate molecular structure lightbox
CAS RN: 2860092-76-6

1, 1-Dimethylethyl 3-(3-fluoro-4-methylbenzoyl)-3, 8-diazabicyclo[3.2.1]octane-8-carboxylate

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Batchno.20260202 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
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2860092-76-6 / tert-butyl 3-(3-fluoro-4-methylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

1,1-DIMETHYLETHYL 3-(3-FLUORO-4-METHYLBENZOYL)-3,8-DIAZABICYCLO[3.2.1]OCTANE-8-CARBOXYLATE | H27659 | tert-Butyl 3-(3-fluoro-4-methylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

Standard CAS: 2860092-76-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2860092-76-6
Multi CAS
No
Molecular Formula
C19FH25N2O3
Molecular Weight
348.400000
Exact Mass
348.184921
SMILES
CC1=C(C=C(C=C1)C(=O)N2CC3CCC(C2)N3C(=O)OC(C)(C)C)F
InChI
InChI=1S/C19H25FN2O3/c1-12-5-6-13(9-16(12)20)17(23)21-10-14-7-8-15(11-21)22(14)18(24)25-19(2,3)4/h5-6,9,14-15H,7-8,10-11H2,1-4H3
InChIKey
SEYTYQILJGHKHM-UHFFFAOYSA-N
Synonyms
1,1-DIMETHYLETHYL 3-(3-FLUORO-4-METHYLBENZOYL)-3,8-DIAZABICYCLO[3.2.1]OCTANE-8-CARBOXYLATE H27659 tert-Butyl 3-(3-fluoro-4-methylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
91.92
TPSA
49.85

LogP / Solubility

WLOGP
3.36
MLOGP
2.97
XLogP3
3.1
Consensus LogP
3.14
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5.5

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