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178383-76-1 | 2H-1-Benzopyran-2-methanol, 6-fluoro-α-[[[2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-4-hydroxy-
CAS No: 178383-76-1 Catalog No: AG0025ZE MDL No:
Product Description
Catalog Number:
AG0025ZE
Chemical Name:
2H-1-Benzopyran-2-methanol, 6-fluoro-α-[[[2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-4-hydroxy-
CAS Number:
178383-76-1
Molecular Formula:
C22H25F2NO5
Molecular Weight:
421.4344
IUPAC Name:
6-fluoro-2-[2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]-1-hydroxyethyl]-3,4-dihydro-2H-chromen-4-ol;hydrate;hydrochloride
InChI:
InChI=1S/C22H25F2NO5.ClH.H2O/c23-13-2-5-19-12(7-13)1-4-21(29-19)17(27)10-25-11-18(28)22-9-16(26)15-8-14(24)3-6-20(15)30-22;;/h2-3,5-8,16-18,21-22,25-28H,1,4,9-11H2;1H;1H2
InChI Key:
NNLYRGGZJNHZRC-UHFFFAOYSA-N
SMILES:
Fc1ccc2c(c1)CCC(O2)C(CNCC(C1CC(O)c2c(O1)ccc(c2)F)O)O
Properties
Complexity:
558
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
475.157g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
475.914g/mol
Monoisotopic Mass:
475.157g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
92.2A^2
Undefined Atom Stereocenter Count:
5
Undefined Bond Stereocenter Count:
0
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