1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(19),8(18),12(17),13,15-pentaen-11-one

2.1.2 InChI

InChI=1S/C16H15FN4O/c1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16/h5-6,19H,2-4,7H2,1H3,(H,20,22)/t16-/m1/s1

2.1.3 InChI Key

MSMXKTAOUDZVHF-MRXNPFEDSA-N

2.1.4 Canonical SMILES

CC12CCCN1CC3=C4C2=NC5=CC(=CC(=C54)C(=O)NN3)F

2.1.5 Isomeric SMILES

C[C@]12CCCN1CC3=C4C2=NC5=CC(=CC(=C54)C(=O)NN3)F

2.2 Create Date

2013-07-15

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₅FN₄O
Molecular Weight	298.31 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	298.12298928 g/mol
Monoisotopic Mass	298.12298928 g/mol
Topological Polar Surface Area	56.7 A^2
Heavy Atom Count	22
Formal Charge	0
Complexity	630
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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