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1620097-07-5 | Methanone, [(7R)-hexahydro-7-methyl-4-(phenylmethyl)-1H-1,4-diazepin-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]-
CAS No: 1620097-07-5 Catalog No: AG001SMF MDL No:
Product Description
Catalog Number:
AG001SMF
Chemical Name:
Methanone, [(7R)-hexahydro-7-methyl-4-(phenylmethyl)-1H-1,4-diazepin-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]-
CAS Number:
1620097-07-5
Molecular Formula:
C23H27N5O
Molecular Weight:
389.4934
IUPAC Name:
[(7R)-4-benzyl-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
InChI:
InChI=1S/C23H27N5O/c1-18-8-9-22(28-24-11-12-25-28)21(16-18)23(29)27-15-14-26(13-10-19(27)2)17-20-6-4-3-5-7-20/h3-9,11-12,16,19H,10,13-15,17H2,1-2H3/t19-/m1/s1
InChI Key:
DRWURUAZLCYLTK-LJQANCHMSA-N
SMILES:
Cc1ccc(c(c1)C(=O)N1CCN(CC[C@H]1C)Cc1ccccc1)n1nccn1
Properties
Complexity:
531
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
389.222g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
389.503g/mol
Monoisotopic Mass:
389.222g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
54.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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