Unii-I440YY0HX0

Synopsis, Chemistry

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Also known as: Rp-5063 hydrochloride, I440yy0hx0, 1708960-04-6, 2h-1,4-benzoxazin-3(4h)-one, 6-(4-(4-(2,3-dichlorophenyl)-1-piperazinyl)butoxy)-, hydrochloride (1:1), Unii-i440yy0hx0, Schembl3405319

Molecular Formula

C₂₂H₂₆Cl₃N₃O₃

Molecular Weight

486.8 g/mol

InChI Key

GMTQOJSRMVAFIF-UHFFFAOYSA-N

FDA UNII

I440YY0HX0

1 2D Structure

Unii-I440YY0HX0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one;hydrochloride

2.1.2 InChI

InChI=1S/C22H25Cl2N3O3.ClH/c23-17-4-3-5-19(22(17)24)27-11-9-26(10-12-27)8-1-2-13-29-16-6-7-20-18(14-16)25-21(28)15-30-20;/h3-7,14H,1-2,8-13,15H2,(H,25,28);1H

2.1.3 InChI Key

GMTQOJSRMVAFIF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CCN1CCCCOC2=CC3=C(C=C2)OCC(=O)N3)C4=C(C(=CC=C4)Cl)Cl.Cl

2.2 Other Identifiers

2.2.1 UNII

I440YY0HX0

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Rp-5063 Hydrochloride

2. I440yy0hx0

3. 1708960-04-6

4. 2h-1,4-benzoxazin-3(4h)-one, 6-(4-(4-(2,3-dichlorophenyl)-1-piperazinyl)butoxy)-, Hydrochloride (1:1)

5. Unii-i440yy0hx0

6. Schembl3405319

7. Brilaroxazine Hydrochloride

8. Pcc0104005

2.4 Create Date

2010-09-13

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₆Cl₃N₃O₃
Molecular Weight	486.8 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	485.103975 g/mol
Monoisotopic Mass	485.103975 g/mol
Topological Polar Surface Area	54 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	562
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2