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2055024-04-7 | (S)-6-(2-cyclopropylthiazol-5-yl)-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-benzo[5,6][1,3]oxazino[3,4-a]indole
CAS No: 2055024-04-7 Catalog No: AG01DH4N MDL No:
Product Description
Catalog Number:
AG01DH4N
Chemical Name:
(S)-6-(2-cyclopropylthiazol-5-yl)-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-benzo[5,6][1,3]oxazino[3,4-a]indole
CAS Number:
2055024-04-7
Molecular Formula:
C33H37B2FN2O5S
Molecular Weight:
614.3427
IUPAC Name:
6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine
InChI:
InChI=1S/C33H37B2FN2O5S/c1-30(2)31(3,4)41-34(40-30)20-11-12-23-19(13-20)14-24-27-22(36)15-21(35-42-32(5,6)33(7,8)43-35)16-25(27)39-29(38(23)24)26-17-37-28(44-26)18-9-10-18/h11-18,29H,9-10H2,1-8H3
InChI Key:
VFHSJPAFLOJBRV-UHFFFAOYSA-N
SMILES:
Fc1cc(cc2c1c1cc3c(n1[C@@H](O2)c1cnc(s1)C1CC1)ccc(c3)B1OC(C(O1)(C)C)(C)C)B1OC(C(O1)(C)C)(C)C
Properties
Complexity:
1100
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
614.259g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
614.346g/mol
Monoisotopic Mass:
614.259g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
92.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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