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5-[4-(3-fluoro-4-methanesulfonyl-2-methylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]pyridin-2-amine
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ChemBase ID:
313075
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Molecular Formular:
C23H22FN3O4S
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Molecular Mass:
455.5018832
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Monoisotopic Mass:
455.13150542
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SMILES and InChIs
SMILES:
c1(ncc(cc1)c1ccc2c(c1)CN(CCO2)C(=O)c1ccc(c(c1C)F)S(=O)(=O)C)N
Canonical SMILES:
Nc1ccc(cn1)c1ccc2c(c1)CN(CCO2)C(=O)c1ccc(c(c1C)F)S(=O)(=O)C
InChI:
InChI=1S/C23H22FN3O4S/c1-14-18(5-7-20(22(14)24)32(2,29)30)23(28)27-9-10-31-19-6-3-15(11-17(19)13-27)16-4-8-21(25)26-12-16/h3-8,11-12H,9-10,13H2,1-2H3,(H2,25,26)
InChIKey:
LNFBAYSBVQBKFR-UHFFFAOYSA-N
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Cite this record
CBID:313075 http://www.chembase.cn/molecule-313075.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-[4-(3-fluoro-4-methanesulfonyl-2-methylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]pyridin-2-amine
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IUPAC Traditional name
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5-[4-(3-fluoro-4-methanesulfonyl-2-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine
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Synonyms
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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19.521793
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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1.5433812
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LogD (pH = 7.4)
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2.3225715
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Log P
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2.3580315
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Molar Refractivity
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121.291 cm3
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Polarizability
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46.82444 Å3
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Polar Surface Area
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102.59 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Pharmacology Properties
Product Information
Bioassay(PubChem)
Target
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mTOR
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Show
data source
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Salt Data
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Free Base
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent