Molecule

ID:603184

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₅FN₂O₂
Molecular Mass
320.4017032
Exact Mass
320.19000627
Charge
0
InChI
InChI=1S/C18H25FN2O2/c19-16-6-4-15(5-7-16)3-1-8-20-9-2-10-21(12-11-20)17-13-23-14-18(17)22/h1,3-7,17-18,22H,2,8-14H2/b3-1+/t17-,18-/m0/s1
InChIKey
IMPXTJUZWHTPIJ-LSXSPUPJSA-N
Canonic Smiles
Fc1ccc(cc1)/C=C/CN1CCCN(CC1)[C@H]1COC[C@@H]1O
Isomeric Smiles
N1([C@@H]2[C@@H](O)COC2)CCN(C/C=C/c2ccc(F)cc2)CCC1
Calculated Properties
JChem
Acid pKa
13.74438
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3082108
LogD (pH = 7.4)
0.44495362
Log P
1.7852712
Molar Refractivity
90.7584
Polarizability
34.81764
Polar Surface Area
35.94
Rotatable Bonds
4
Lipinski's Rule of Five
true
Provided by Chembridge
H Acceptors
4
H Donor
1
Log P
2.39
LOG S
-2.57
Polar Surface Area
35.94
Rotatable Bonds
4
Data Source
Commercial Catalog
ChemBridge
56336974
Names and Identifiers
IUPAC name
(3R,4S)-4-{4-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-1,4-diazepan-1-yl}oxolan-3-ol
Synonyms
(3R*,4S*)-4-{4-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-1,4-diazepan-1-yl}tetrahydrofuran-3-ol
IUPAC Traditional name
(3R,4S)-4-{4-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-1,4-diazepan-1-yl}oxolan-3-ol
Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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