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1422058-37-4 | (5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-f][1,4]oxazepine
CAS No: 1422058-37-4 Catalog No: AG01DI9C MDL No:
Product Description
Catalog Number:
AG01DI9C
Chemical Name:
(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-f][1,4]oxazepine
CAS Number:
1422058-37-4
Molecular Formula:
C13H21N3OS
Molecular Weight:
267.3903
IUPAC Name:
(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-f][1,4]oxazepine
InChI:
InChI=1S/C13H21N3OS/c1-10-15-12(9-18-10)8-16-4-5-17-13-6-14-3-2-11(13)7-16/h9,11,13-14H,2-8H2,1H3/t11-,13-/m1/s1
InChI Key:
SUPDXANKSHKQBZ-DGCLKSJQSA-N
SMILES:
Cc1scc(n1)CN1CCO[C@H]2[C@@H](C1)CCNC2
Properties
Complexity:
279
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
267.141g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
267.391g/mol
Monoisotopic Mass:
267.141g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
65.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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