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CAS 1047655-95-7 3-(4-Fluorophenyl)-1-oxa-3,8-diazaspiro-[4.5]decan-2-one molecular structure lightbox
CAS RN: 1047655-95-7

3-(4-Fluorophenyl)-1-oxa-3,8-diazaspiro-[4.5]decan-2-one

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Batchno.20250925 500mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1047655-95-7
  • Purity/Analytical Methods: >99.0%
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1047655-95-7 / 3-(4-fluorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-(4-fluorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one | 3-(4-Fluorophenyl)-1-oxa-3,8-diazaspiro(4.5)decan-2-one | RefChem:493048

Standard CAS: 1047655-95-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1047655-95-7
Multi CAS
No
Molecular Formula
C13H15FN2O2
Molecular Weight
250.270000
Exact Mass
250.111756
SMILES
C1CNCCC12CN(C(=O)O2)C3=CC=C(C=C3)F
InChI
InChI=1S/C13H15FN2O2/c14-10-1-3-11(4-2-10)16-9-13(18-12(16)17)5-7-15-8-6-13/h1-4,15H,5-9H2
InChIKey
FQIMMUOGSMFIEY-UHFFFAOYSA-N
Synonyms
3-(4-fluorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one 3-(4-Fluorophenyl)-1-oxa-3,8-diazaspiro(4.5)decan-2-one RefChem:493048 936-954-8 MFCD20232922

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.06
TPSA
41.57

LogP / Solubility

WLOGP
1.9
MLOGP
1.68
XLogP3
1.5
Consensus LogP
1.69
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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