1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15,19,21-heptaen-14-one

2.1.2 InChI

InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11,21H,8H2,1-2H3,(H,20,25)/t10-,11+/m0/s1

2.1.3 InChI Key

RZNJKDGJGCKKNC-WDEREUQCSA-N

2.1.4 Canonical SMILES

CC1CNC(=O)C2=CNN3C2=NC(=NC(C4=C(O1)C=CC(=C4)F)C)C=C3

2.1.5 Isomeric SMILES

C[C@H]1CNC(=O)C2=CNN3C2=NC(=N[C@@H](C4=C(O1)C=CC(=C4)F)C)C=C3

2.2 Create Date

2016-02-23

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₈FN₅O₂
Molecular Weight	355.4 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	355.14445300 g/mol
Monoisotopic Mass	355.14445300 g/mol
Topological Polar Surface Area	78.3 A^2
Heavy Atom Count	26
Formal Charge	0
Complexity	716
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

TPX-0005

TPX-0005

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