1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-methoxychromen-2-one

2.1.2 InChI

InChI=1S/C17H19NO4/c1-20-16-6-10-2-5-13(9-15(10)22-17(16)19)21-14-7-11-3-4-12(8-14)18-11/h2,5-6,9,11-12,14,18H,3-4,7-8H2,1H3/t11-,12+,14?

2.1.3 InChI Key

JCRMWMMEWIZRMN-ONXXMXGDSA-N

2.2 Other Identifiers

2.2.1 UNII

L9NG7US8GE

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ip2015

2. Ip2015 Free Base

3. 1320346-14-2

4. Ns18313

5. Ns-18313

6. Pudafensina

7. Pudafensine [inn]

8. Ip-2015

9. L9ng7us8ge

10. Orb2564633

11. Chembl6068030

12. Schembl26989874

13. Hy-162511

14. Cs-1054102

15. 2h-1-benzopyran-2-one, 7-[(3-exo)-8-azabicyclo[3.2.1]oct-3-yloxy]-3-methoxy-

16. 7-[(3-exo)-8-azabicyclo[3.2.1]oct-3-yloxy]-3-methoxy-2h-1-benzopyran-2-one

2.4 Create Date

2011-08-15

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₉NO₄
Molecular Weight	301.34 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	56.8
Heavy Atom Count	22
Formal Charge	0
Complexity	465
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Pudafensine