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1422140-02-0 | (5aR,9aS)-4-pyrimidin-2-yl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-f][1,4]oxazepine
CAS No: 1422140-02-0 Catalog No: AG01DKIR MDL No:
Product Description
Catalog Number:
AG01DKIR
Chemical Name:
(5aR,9aS)-4-pyrimidin-2-yl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-f][1,4]oxazepine
CAS Number:
1422140-02-0
Molecular Formula:
C12H18N4O
Molecular Weight:
234.2975
IUPAC Name:
(5aR,9aS)-4-pyrimidin-2-yl-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-f][1,4]oxazepine
InChI:
InChI=1S/C12H18N4O/c1-3-14-12(15-4-1)16-6-7-17-11-8-13-5-2-10(11)9-16/h1,3-4,10-11,13H,2,5-9H2/t10-,11-/m1/s1
InChI Key:
UGVARYVHELOTAT-GHMZBOCLSA-N
SMILES:
C1NC[C@@H]2[C@H](C1)CN(CCO2)c1ncccn1
Properties
Complexity:
245
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
234.148g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
234.303g/mol
Monoisotopic Mass:
234.148g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
50.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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