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Also known as: 59469-29-3, (z)-but-2-enedioic acid;[7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1h-1,4-benzodiazepin-2-yl]methanamine, Dtxsid601009883, 1h-1,4-benzodiazepine-2-methanamine, 7-chloro-5-(2-fluorophenyl)-2,3-dihydro-, (2z)-2-butenedioate (1:2)
Molecular Formula
C24H23ClFN3O8
Molecular Weight
535.9  g/mol
InChI Key
LYSTWDNEOGELCU-SPIKMXEPSA-N

CAS 59469-29-3
1 2D Structure

CAS 59469-29-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(Z)-but-2-enedioic acid;[7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methanamine
2.1.2 InChI
InChI=1S/C16H15ClFN3.2C4H4O4/c17-10-5-6-15-13(7-10)16(20-9-11(8-19)21-15)12-3-1-2-4-14(12)18;2*5-3(6)1-2-4(7)8/h1-7,11,21H,8-9,19H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
2.1.3 InChI Key
LYSTWDNEOGELCU-SPIKMXEPSA-N
2.1.4 Canonical SMILES
C1C(NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CN.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O
2.1.5 Isomeric SMILES
C1N=C(C2=C(NC1CN)C=CC(=C2)Cl)C3=CC=CC=C3F.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 59469-29-3

2. (z)-but-2-enedioic Acid;[7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1h-1,4-benzodiazepin-2-yl]methanamine

3. Dtxsid601009883

4. 1h-1,4-benzodiazepine-2-methanamine, 7-chloro-5-(2-fluorophenyl)-2,3-dihydro-, (2z)-2-butenedioate (1:2)

2.3 Create Date
2007-02-12
3 Chemical and Physical Properties
Molecular Weight 535.9 g/mol
Molecular Formula C24H23ClFN3O8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Exact Mass535.1157706 g/mol
Monoisotopic Mass535.1157706 g/mol
Topological Polar Surface Area200 Ų
Heavy Atom Count37
Formal Charge0
Complexity509
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3

BUILDING BLOCK

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