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116564-73-9 | 5H-Pyrrolo[2,1-c][1,4]benzodiazepin-5-one, 1,2,3,10,11,11a-hexahydro-11-methoxy-7-methyl-
CAS No: 116564-73-9 Catalog No: AG000CS4 MDL No:
Product Description
Catalog Number:
AG000CS4
Chemical Name:
5H-Pyrrolo[2,1-c][1,4]benzodiazepin-5-one, 1,2,3,10,11,11a-hexahydro-11-methoxy-7-methyl-
CAS Number:
116564-73-9
Molecular Formula:
C14H18N2O2
Molecular Weight:
246.3049
IUPAC Name:
6-methoxy-2-methyl-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
InChI:
InChI=1S/C14H18N2O2/c1-9-5-6-11-10(8-9)14(17)16-7-3-4-12(16)13(15-11)18-2/h5-6,8,12-13,15H,3-4,7H2,1-2H3
InChI Key:
JDVBSBADDFBZHE-UHFFFAOYSA-N
SMILES:
COC1Nc2ccc(cc2C(=O)N2C1CCC2)C
Properties
Complexity:
334
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.137g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
246.31g/mol
Monoisotopic Mass:
246.137g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
41.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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