(13R,15S)-13-METHYL-16-OXA-8,9,12,22,24-PENTAAZAHEXACYCLO[15.6.2.16,9.1,12,15.0,2,7.0,21,25]HEPTACOSA-1(24),2,4,6,17(25),18,20-HEPTAENE-23,26-DIONE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.

Quinoxalines

Organic compounds

Organoheterocyclic compounds

Naphthyridines

Quinoxalines

Calculated Property

kind Value Source
logP 1.86 ALOGPS
logS -3.1 ALOGPS
Water Solubility 3.35e-01 g/l ALOGPS
logP 2.14 ChemAxon
IUPAC Name (13R,15S)-13-methyl-16-oxa-8,9,12,22,24-pentaazahexacyclo[15.6.2.1⁶,⁹.1¹²,¹⁵.0²,⁷.0²¹,²⁵]heptacosa-1(24),2(7),3,5,17,19,21(25)-heptaene-23,27-dione ChemAxon
Traditional IUPAC Name (13R,15S)-13-methyl-16-oxa-8,9,12,22,24-pentaazahexacyclo[15.6.2.1⁶,⁹.1¹²,¹⁵.0²,⁷.0²¹,²⁵]heptacosa-1(24),2(7),3,5,17,19,21(25)-heptaene-23,27-dione ChemAxon
Molecular Weight 403.4338 ChemAxon
Monoisotopic Weight 403.164439563 ChemAxon
SMILES [H][C@]12CN(CCN3NC4=C(C=CC=C4C3=O)C3=NC4=C(NC3=O)C=CC=C4O1)[C@]([H])(C)C2 ChemAxon
Molecular Formula C22H21N5O3 ChemAxon
InChI InChI=1S/C22H21N5O3/c1-12-10-13-11-26(12)8-9-27-22(29)15-5-2-4-14(18(15)25-27)19-21(28)23-16-6-3-7-17(30-13)20(16)24-19/h2-7,12-13,25H,8-11H2,1H3,(H,23,28)/t12-,13+/m1/s1 ChemAxon
InChIKey InChIKey=KBLPHMRCKHFBJB-OLZOCXBDSA-N ChemAxon
Polar Surface Area (PSA) 86.27 ChemAxon
Refractivity 116.32 ChemAxon
Polarizability 42.01 ChemAxon
Rotatable Bond Count 0 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 8.26 ChemAxon
pKa (strongest basic) 7.01 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 6 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Cyclin-dependent kinase 2 : in Human