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1251156-08-7 molecular structure
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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

ChemBase ID: 313075
Molecular Formular: C23H22FN3O4S
Molecular Mass: 455.5018832
Monoisotopic Mass: 455.13150542
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

Cite this record

CBID:313075 http://www.chembase.cn/molecule-313075.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[4-(3-fluoro-4-methanesulfonyl-2-methylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]pyridin-2-amine
IUPAC Traditional name
5-[4-(3-fluoro-4-methanesulfonyl-2-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine
Synonyms
XL388
CAS Number
1251156-08-7

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S7035 external link Add to cart
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.521793  H Acceptors
H Donor LogD (pH = 5.5) 1.5433812 
LogD (pH = 7.4) 2.3225715  Log P 2.3580315 
Molar Refractivity 121.291 cm3 Polarizability 46.82444 Å3
Polar Surface Area 102.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
mTOR expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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