1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-hydroxy-9H-fluoren-3-yl)acetamide;hydrochloride

2.1.2 InChI

InChI=1S/C28H26ClN3O4.ClH/c29-18-5-8-25-17(13-18)16-36-28(35)32(25)20-9-11-31(12-10-20)15-26(33)30-19-6-7-23-24(14-19)21-3-1-2-4-22(21)27(23)34;/h1-8,13-14,20,27,34H,9-12,15-16H2,(H,30,33);1H

2.1.3 InChI Key

KGEWQPHYVFNNSS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CCC1N2C3=C(COC2=O)C=C(C=C3)Cl)CC(=O)NC4=CC5=C(C=C4)C(C6=CC=CC=C65)O.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chembl557172

2. Schembl3377772

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₂₇Cl₂N₃O₄
Molecular Weight	540.4 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	539.1378617 g/mol
Monoisotopic Mass	539.1378617 g/mol
Topological Polar Surface Area	82.1 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	821
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

CHEMBL557172

CHEMBL557172

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