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121635-55-0 | 1H-1,5-Benzodiazepine-2-carboxylic acid, 5-benzoyl-2,3,4,5-tetrahydro-4-methyl-, ethyl ester
CAS No: 121635-55-0 Catalog No: AG0015GL MDL No:
Product Description
Catalog Number:
AG0015GL
Chemical Name:
1H-1,5-Benzodiazepine-2-carboxylic acid, 5-benzoyl-2,3,4,5-tetrahydro-4-methyl-, ethyl ester
CAS Number:
121635-55-0
Molecular Formula:
C20H22N2O3
Molecular Weight:
338.4003
IUPAC Name:
ethyl 5-benzoyl-4-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-2-carboxylate
InChI:
InChI=1S/C20H22N2O3/c1-3-25-20(24)17-13-14(2)22(18-12-8-7-11-16(18)21-17)19(23)15-9-5-4-6-10-15/h4-12,14,17,21H,3,13H2,1-2H3
InChI Key:
IPMGWPYQRAZFPN-UHFFFAOYSA-N
SMILES:
CCOC(=O)C1Nc2ccccc2N(C(C1)C)C(=O)c1ccccc1
Properties
Complexity:
476
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
338.163g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
338.407g/mol
Monoisotopic Mass:
338.163g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
58.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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