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88704-52-3 | (1s,13bs)-11-bromo-1,2,7,8,13,13b-hexahydro[1,6,2]oxathiazepino[2',3':1,2]pyrido[3,4-b]indol-1-amine
CAS No: 88704-52-3 Catalog No: AG0046GG MDL No:
Product Description
Catalog Number:
AG0046GG
Chemical Name:
(1s,13bs)-11-bromo-1,2,7,8,13,13b-hexahydro[1,6,2]oxathiazepino[2',3':1,2]pyrido[3,4-b]indol-1-amine
CAS Number:
88704-52-3
Molecular Formula:
C14H16BrN3OS
Molecular Weight:
354.2653
IUPAC Name:
(2S,3S)-15-bromo-7-oxa-5-thia-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12(17),13,15-tetraen-3-amine
InChI:
InChI=1S/C14H16BrN3OS/c15-8-1-2-9-10-3-4-18-14(11(16)6-20-7-19-18)13(10)17-12(9)5-8/h1-2,5,11,14,17H,3-4,6-7,16H2/t11-,14+/m1/s1
InChI Key:
DBJUZIDWYRVTSZ-RISCZKNCSA-N
SMILES:
N[C@@H]1CSCON2[C@@H]1c1[nH]c3c(c1CC2)ccc(c3)Br
Properties
Complexity:
374
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
353.02g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
354.266g/mol
Monoisotopic Mass:
353.02g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
79.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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