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Home > Pyridines > 1422136-11-5
1422136-11-5 | [(5aR,9aS)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone
CAS No: 1422136-11-5 Catalog No: AG01DI7V MDL No:
Product Description
Catalog Number:
AG01DI7V
Chemical Name:
[(5aR,9aS)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone
CAS Number:
1422136-11-5
Molecular Formula:
C13H18N2O2S
Molecular Weight:
266.3592
IUPAC Name:
[(5aR,9aS)-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone
InChI:
InChI=1S/C13H18N2O2S/c16-13(11-2-6-18-9-11)15-4-5-17-12-7-14-3-1-10(12)8-15/h2,6,9-10,12,14H,1,3-5,7-8H2/t10-,12-/m1/s1
InChI Key:
AGYGATAQQXZJFA-ZYHUDNBSSA-N
SMILES:
O=C(c1cscc1)N1CCO[C@H]2[C@@H](C1)CCNC2
Properties
Complexity:
313
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
266.109g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
266.359g/mol
Monoisotopic Mass:
266.109g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
69.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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