(10Z)-15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one

C24H23N5O2 — CID 118689480

IUPAC(10Z)-15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one
SMILESCc1cccc(C)c1N1Cc2cnc3nc2N(C/C=C\COc2cccc(c2)N3)C1=O
InChIInChI=1S/C24H23N5O2/c1-16-7-5-8-17(2)21(16)29-15-18-14-25-23-26-19-9-6-10-20(13-19)31-12-4-3-11-28(24(29)30)22(18)27-23/h3-10,13-14H,11-12,15H2,1-2H3,(H,25,26,27)/b4-3-
InChIKeyAYARCVFQBOTIGK-ARJAWSKDSA-N
MW413.48 g/mol
LogP4.73
Rot. Bonds1

About (10Z)-15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one

(10Z)-15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one (PubChem CID 118689480) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is (10Z)-15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one.

Molecular Properties

Compound Name(10Z)-15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one
PubChem CID118689480
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name(10Z)-15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one
SMILESCc1cccc(C)c1N1Cc2cnc3nc2N(C/C=C\COc2cccc(c2)N3)C1=O
InChIInChI=1S/C24H23N5O2/c1-16-7-5-8-17(2)21(16)29-15-18-14-25-23-26-19-9-6-10-20(13-19)31-12-4-3-11-28(24(29)30)22(18)27-23/h3-10,13-14H,11-12,15H2,1-2H3,(H,25,26,27)/b4-3-
InChIKeyAYARCVFQBOTIGK-ARJAWSKDSA-N
XLogP4.73
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (10Z)-15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one with MolForge

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Related Compounds

(10Z)-15-(2-chloro-6-methylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(11Z)-16-(2-chloro-6-methylphenyl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one;(11E)-16-(2-chloro-6-methylphenyl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one;(10Z)-15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(11Z)-16-(2,6-dimethylphenyl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one;(11E)-16-(2,6-dimethylphenyl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one
CID 165075945
15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one
CID 118689489
(10Z)-15-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(10E)-15-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one
CID 157164504
(10E)-15-(2-chloro-6-methylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(10Z)-15-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(10E)-15-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one
CID 159130546
15-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one
CID 167049765
(11Z)-16-(2-chloro-6-methylphenyl)-10-[[3-chloro-2-[(11E)-15-oxo-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-16-yl]phenyl]methyl]-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one
CID 135300475
(10E)-15-(2,6-dimethylphenyl)-18-methyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,20-hexaen-14-one
CID 139471902
(11Z)-6-(2-pyrrolidin-1-ylethoxy)-16-(1,3,5-trimethylpiperidin-4-yl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,11,18,21-heptaen-15-one
CID 166817972
(10Z)-15-(2-chloro-6-methylphenyl)-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(10E)-15-(2-chloro-6-methylphenyl)-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(2,6-dimethylphenyl) (10Z)-16-[2-(4-ethylpiperazin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate;(2,6-dimethylphenyl) (10E)-16-[2-(4-ethylpiperazin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate;(2,6-dimethylphenyl) (10E)-16-[2-(4-hydroxypiperazin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate;(2,6-dimethylphenyl) (10Z)-16-[2-(4-hydroxypiperidin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate;(2,6-dimethylphenyl) 16-(2-morpholin-4-ylethoxy)-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene-8-carboxylate;2-(2,6-dimethylphenyl)-1-[(10E)-8-oxa-13-azatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaen-13-yl]ethanone;15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one;(10Z)-N-(2,6-dimethylphenyl)-13-oxa-2,4,6,8-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-8-carboxamide
CID 165040825
(16E)-23-fluoro-3,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
CID 16739868
1-cyclobutyl-3-(2,6-dimethylphenyl)-7-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 159405437
(9R,10S,11R,13R,14Z)-11-ethyl-6-fluoro-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),14,18,20-heptaene-10-carboxamide
CID 45279408

Frequently Asked Questions

What is the IUPAC name of (10Z)-15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one?
The IUPAC name of (10Z)-15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one (CID 118689480) is (10Z)-15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one.
What is the SMILES notation for (10Z)-15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one?
The canonical SMILES for (10Z)-15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one is Cc1cccc(C)c1N1Cc2cnc3nc2N(C/C=C\COc2cccc(c2)N3)C1=O.
What is the InChIKey of (10Z)-15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one?
The InChIKey is AYARCVFQBOTIGK-ARJAWSKDSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-16-7-5-8-17(2)21(16)29-15-18-14-25-23-26-19-9-6-10-20(13-19)31-12-4-3-11-28(24(29)30)22(18)27-23/h3-10,13-14H,11-12,15H2,1-2H3,(H,25,26,27)/b4-3-.
What are the key properties of (10Z)-15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one?
(10Z)-15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one has a molecular weight of 413.48 g/mol, XLogP of 4.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z)-15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one is sourced from PubChem (CID 118689480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).