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6822-63-5 | 1,5-Methano-10H-pyrido[1,2-a][1,5]diazocin-10-one,3-(3-buten-1-yl)-1,2,3,4,5,6,11,11a-octahydro-, (1S,5R,11aR)-
CAS No: 6822-63-5 Catalog No: AG005LP4 MDL No:
Product Description
Catalog Number:
AG005LP4
Chemical Name:
1,5-Methano-10H-pyrido[1,2-a][1,5]diazocin-10-one,3-(3-buten-1-yl)-1,2,3,4,5,6,11,11a-octahydro-, (1S,5R,11aR)-
CAS Number:
6822-63-5
Molecular Formula:
C15H22N2O
Molecular Weight:
246.3480
IUPAC Name:
(1S,2R,9R)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one
InChI:
InChI=1S/C15H22N2O/c1-2-3-5-16-9-12-7-13(11-16)15-8-14(18)4-6-17(15)10-12/h2,4,6,12-13,15H,1,3,5,7-11H2/t12-,13+,15-/m1/s1
InChI Key:
QEFLZWOIQICVRH-VNHYZAJKSA-N
SMILES:
C=CCCN1C[C@H]2C[C@@H](C1)[C@@H]1N(C2)C=CC(=O)C1
Properties
Complexity:
377
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
246.173g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
246.354g/mol
Monoisotopic Mass:
246.173g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
23.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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