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161522-25-4 | 1-Piperidinepropanoic acid, 4-(8-fluoro[1]benzoxepino[4,3-b]pyridin-11(5H)-ylidene)-
CAS No: 161522-25-4 Catalog No: AG001VNY MDL No:
Product Description
Catalog Number:
AG001VNY
Chemical Name:
1-Piperidinepropanoic acid, 4-(8-fluoro[1]benzoxepino[4,3-b]pyridin-11(5H)-ylidene)-
CAS Number:
161522-25-4
Molecular Formula:
C21H21FN2O3
Molecular Weight:
368.4014
IUPAC Name:
3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid
InChI:
InChI=1S/C21H21FN2O3/c22-16-3-4-17-18(12-16)27-13-15-2-1-8-23-21(15)20(17)14-5-9-24(10-6-14)11-7-19(25)26/h1-4,8,12H,5-7,9-11,13H2,(H,25,26)
InChI Key:
VNMVYPKXIOJAGS-UHFFFAOYSA-N
SMILES:
OC(=O)CCN1CCC(=C2c3ncccc3COc3c2ccc(c3)F)CC1
Properties
Complexity:
572
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
368.154g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
368.408g/mol
Monoisotopic Mass:
368.154g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
62.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4
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