1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(hydroxymethyl)chromen-4-one;hydrochloride

2.1.2 InChI

InChI=1S/C25H25FN2O5.ClH/c26-18-2-4-20-23(12-18)33-27-24(20)16-6-9-28(10-7-16)8-1-11-31-19-3-5-21-22(13-19)32-15-17(14-29)25(21)30;/h2-5,12-13,15-16,29H,1,6-11,14H2;1H

2.1.3 InChI Key

FUKIEXAUUAYHPB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CCC1C2=NOC3=C2C=CC(=C3)F)CCCOC4=CC5=C(C=C4)C(=O)C(=CO5)CO.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 183849-45-8

2. Fi-8602.hcl

3. Schembl7405586

4. 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(hydroxymethyl)chromen-4-one Hydrochloride

5. 7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(hydroxymethyl)chromen-4-one;hydrochloride

2.3 Create Date

2006-07-28

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₆ClFN₂O₅
Molecular Weight	488.9 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	488.1514278 g/mol
Monoisotopic Mass	488.1514278 g/mol
Topological Polar Surface Area	85 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	713
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

Abaperidone Hydrochloride

Abaperidone Hydrochloride

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