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85650-56-2 | 1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, trans-, (Z)-2-butenedioate (1:1)
CAS No: 85650-56-2 Catalog No: AG0036DT MDL No:MFCD00900588
Product Description
Catalog Number:
AG0036DT
Chemical Name:
1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, trans-, (Z)-2-butenedioate (1:1)
CAS Number:
85650-56-2
Molecular Formula:
C21H20ClNO5
Molecular Weight:
401.8402
MDL Number:
MFCD00900588
IUPAC Name:
(Z)-but-2-enedioic acid;(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
InChI:
InChI=1S/C17H16ClNO.C4H4O4/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;5-3(6)1-2-4(7)8/h2-8,14-15H,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,15-;/m1./s1
InChI Key:
GMDCDXMAFMEDAG-CHHFXETESA-N
SMILES:
Clc1ccc2c(c1)[C@H]1CN(C[C@@H]1c1c(O2)cccc1)C.OC(=O)/C=C\C(=O)O
EC Number:
288-064-8
Properties
Complexity:
482
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
1
Exact Mass:
401.103g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
401.843g/mol
Monoisotopic Mass:
401.103g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
87.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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