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1402233-05-9 | Pyrido[3,2-f]-1,4-oxazepine-4(5H)-carboxylic acid, 7-bromo-2,3-dihydro-, 1,1-dimethylethyl ester
CAS No: 1402233-05-9 Catalog No: AG001C67 MDL No:MFCD21648567
Product Description
Catalog Number:
AG001C67
Chemical Name:
Pyrido[3,2-f]-1,4-oxazepine-4(5H)-carboxylic acid, 7-bromo-2,3-dihydro-, 1,1-dimethylethyl ester
CAS Number:
1402233-05-9
Molecular Formula:
C13H17BrN2O3
Molecular Weight:
329.1897
MDL Number:
MFCD21648567
IUPAC Name:
tert-butyl 7-bromo-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate
InChI:
InChI=1S/C13H17BrN2O3/c1-13(2,3)19-12(17)16-4-5-18-11-9(8-16)6-10(14)7-15-11/h6-7H,4-5,8H2,1-3H3
InChI Key:
PEMPDCNJCSIXFC-UHFFFAOYSA-N
SMILES:
Brc1cnc2c(c1)CN(CCO2)C(=O)OC(C)(C)C
Properties
Complexity:
332
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
328.042g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
329.194g/mol
Monoisotopic Mass:
328.042g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
51.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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