1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 3-[(3S)-7-bromo-2-(2-hydroxypropylimino)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate

2.1.2 InChI

InChI=1S/C21H23BrN4O3/c1-13(27)12-24-21-18(8-9-19(28)29-2)25-20(17-5-3-4-10-23-17)15-11-14(22)6-7-16(15)26-21/h3-7,10-11,13,18,27H,8-9,12H2,1-2H3,(H,24,26)/t13?,18-/m0/s1

2.1.3 InChI Key

ZISFDJGDMKFNGL-UWBLVGDVSA-N

2.1.4 Canonical SMILES

CC(CN=C1C(N=C(C2=C(N1)C=CC(=C2)Br)C3=CC=CC=N3)CCC(=O)OC)O

2.1.5 Isomeric SMILES

CC(CN=C1[C@@H](N=C(C2=C(N1)C=CC(=C2)Br)C3=CC=CC=N3)CCC(=O)OC)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 308243-54-1

2. Schembl13862617

2.3 Create Date

2019-01-21

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₃BrN₄O₃
Molecular Weight	459.3 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	96.2
Heavy Atom Count	29
Formal Charge	0
Complexity	627
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Methyl 3-((3S)-7-bromo-2-((2-hydroxypropyl)amino)-5-(pyridin-2-yl)-3H-benzo[e][1,4]diazepin-3-yl)propanoate

methyl 3-((3S)-7-bromo-2-((2-hydroxypropyl)amino)-5-(pyridin-2-yl)-3H-benzo[e][1,4]diazepin-3-yl)propanoate

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