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Asenapine Impurity 3

CAT: 1299-RM-A190503-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A190503-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1367373-77-0
Synonyms
(3aS,12bS) -5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole 2-oxide
Molecular Formula
C17H16ClNO2
Molecular Weight
301.77
Target Alternative Name
Asenapine

Chemical Information

1H-Dibenz(2,3:6,7)oxepino(4,5-C)pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, 2-oxide, (3aR,12bR)-rel-
CAS Number1367373-77-0
PubChem CID131632038
IUPAC Name(2S,6S)-9-chloro-4-methyl-4-oxido-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
Molecular FormulaC17H16ClNO2
Molecular Weight301.8
XLogP3.2
Topological Polar Surface Area27.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count21
Formal Charge0
Complexity406
SMILES
C[N+]1(C[C@H]2[C@H](C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24)[O-]
InChI
InChI=1S/C17H16ClNO2/c1-19(20)9-14-12-4-2-3-5-16(12)21-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-,19?/m1/s1
InChIKey
NKNYMFHSPDODLJ-YCQNMSHMSA-N
Chemical Structure
2D Structure
2D structure of 1H-Dibenz(2,3:6,7)oxepino(4,5-C)pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, 2-oxide, (3aR,12bR)-rel-
CAS: 1367373-77-0
CID: 131632038
Formula: C17H16ClNO2
MW: 301.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight301.8
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass301.0869564
Monoisotopic Mass301.0869564
Topological Polar Surface Area27.3 Ų
Heavy Atom Count21
Formal Charge0
Complexity406
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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