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ZINC00934749 (5S,10bR)-5'-bromo-2-(5-methylfuran-2-yl)spiro[1,10b-dihy

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摘 要:ZINC00934749 (5S,10bR)-5'-bromo-2-(5-methylfuran-2-yl)spiro[1,10b-dihydropyrazolo[1,,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one,Canonical SMILES: CC1=CC=C(O1)C2=NN3C(C2)C4=CC=CC=C4OC35C6=C(C=CC(=C6)Br)NC5=O,Isomeric SMILES: CC1=CC=C(O1)C2=NN3[C@H](C
[Synonyms]
ZINC00934749
[Structure]
ZINC00934749 (5S,10bR)-5'-bromo-2-(5-methylfuran-2-yl)spiro[1,10b-dihy

[ Properties Computed from Structure]
Molecular Weight450.28474 [g/mol]
Molecular FormulaC22H16BrN3O3
XLogP3.7
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count1
Tautomer Count2
Exact Mass449.037504
MonoIsotopic Mass449.037504
Topological Polar Surface Area67.1
Heavy Atom Count29
Formal Charge0
Complexity732
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (5S,10bR)-5'-bromo-2-(5-methylfuran-2-yl)spiro[1,10b-dihydropyrazolo[1,
5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
Canonical SMILES: CC1=CC=C(O1)C2=NN3C(C2)C4=CC=CC=C4OC35C6=C(C=CC(=C6)Br)NC5=O
Isomeric SMILES: CC1=CC=C(O1)C2=NN3[C@H](C2)C4=CC=CC=C4O[C@]35C6=C(C=CC(=C6)Br)NC5=O
InChI: InChI=1/C22H16BrN3O3/c1-12-6-9-20(28-12)17-11-18-14-4-2-3-5-19(14)29-22
(26(18)25-17)15-10-13(23)7-8-16(15)24-21(22)27/h2-10,18H,11H2,1H3,(H,24,
27)/t18-,22+/m1/s1/f/h24H

 
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