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Chemistry

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Also known as:
Molecular Formula
C18H18FN5O2
Molecular Weight
355.4  g/mol
InChI Key
RZNJKDGJGCKKNC-WDEREUQCSA-N

TPX-0005
1 2D Structure

TPX-0005

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 Weight 355.4 g/mol
Molecular Formula C18H18FN5O2
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass355.14445300 g/mol
Monoisotopic Mass355.14445300 g/mol
Topological Polar Surface Area78.3 A^2
Heavy Atom Count26
Formal Charge0
Complexity716
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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