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 Formula	C₂₄H₂₃ClFN₃O₈
Molecular Weight	535.9 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	6
Exact Mass	535.1157706 g/mol
Monoisotopic Mass	535.1157706 g/mol
Topological Polar Surface Area	200 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	509
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

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CAS 59469-29-3

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