17-oxa-1,5,7,9,11,23-hexazapentacyclo[21.2.2.13,6.112,16.010,29]nonacosa-3,6(29),7,9,12(28),13,15-heptaen-22-one

C22H26N6O2 — CID 59442367

IUPAC17-oxa-1,5,7,9,11,23-hexazapentacyclo[21.2.2.13,6.112,16.010,29]nonacosa-3,6(29),7,9,12(28),13,15-heptaen-22-one
SMILESO=C1CCCCOc2cccc(c2)Nc2ncnc3[nH]cc(c23)CN2CCN1CC2
InChIInChI=1S/C22H26N6O2/c29-19-6-1-2-11-30-18-5-3-4-17(12-18)26-22-20-16(13-23-21(20)24-15-25-22)14-27-7-9-28(19)10-8-27/h3-5,12-13,15H,1-2,6-11,14H2,(H2,23,24,25,26)
InChIKeyJOWVIXFQCYPPEB-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.91
Rot. Bonds

About 17-oxa-1,5,7,9,11,23-hexazapentacyclo[21.2.2.13,6.112,16.010,29]nonacosa-3,6(29),7,9,12(28),13,15-heptaen-22-one

17-oxa-1,5,7,9,11,23-hexazapentacyclo[21.2.2.13,6.112,16.010,29]nonacosa-3,6(29),7,9,12(28),13,15-heptaen-22-one (PubChem CID 59442367) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 17-oxa-1,5,7,9,11,23-hexazapentacyclo[21.2.2.13,6.112,16.010,29]nonacosa-3,6(29),7,9,12(28),13,15-heptaen-22-one.

Molecular Properties

Compound Name17-oxa-1,5,7,9,11,23-hexazapentacyclo[21.2.2.13,6.112,16.010,29]nonacosa-3,6(29),7,9,12(28),13,15-heptaen-22-one
PubChem CID59442367
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name17-oxa-1,5,7,9,11,23-hexazapentacyclo[21.2.2.13,6.112,16.010,29]nonacosa-3,6(29),7,9,12(28),13,15-heptaen-22-one
SMILESO=C1CCCCOc2cccc(c2)Nc2ncnc3[nH]cc(c23)CN2CCN1CC2
InChIInChI=1S/C22H26N6O2/c29-19-6-1-2-11-30-18-5-3-4-17(12-18)26-22-20-16(13-23-21(20)24-15-25-22)14-27-7-9-28(19)10-8-27/h3-5,12-13,15H,1-2,6-11,14H2,(H2,23,24,25,26)
InChIKeyJOWVIXFQCYPPEB-UHFFFAOYSA-N
XLogP2.91
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 17-oxa-1,5,7,9,11,23-hexazapentacyclo[21.2.2.13,6.112,16.010,29]nonacosa-3,6(29),7,9,12(28),13,15-heptaen-22-one with MolForge

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Related Compounds

13,16-dimethyl-8-oxa-2,13,16,20,22,24-hexazatetracyclo[16.6.1.13,7.021,25]hexacosa-1(24),3(26),4,6,18,21(25),22-heptaen-12-one
CID 59442241
11,14,17-trimethyl-2,11,14,17,21,23,25-heptazatetracyclo[17.6.1.13,7.022,26]heptacosa-1(25),3,5,7(27),19,22(26),23-heptaene-10,13-dione
CID 59442168
6-(2-hydroxyethoxy)-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
CID 59442293
11-cyclohexyl-6-methoxy-15-methyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
CID 59442391
5,6-dimethoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),3(24),4,6,16,19(23),20-heptaen-11-one
CID 59442238
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
(12R)-12-(hydroxymethyl)-6-methoxy-14-methyl-8-oxa-2,11,14,20,22,24-hexazatetracyclo[16.6.1.13,7.021,25]hexacosa-1(24),3(26),4,6,18,21(25),22-heptaen-10-one
CID 71053657
13-methoxy-7-methyl-12-(propylamino)-10-oxa-3,7,16,18,20,22-hexazapentacyclo[15.6.1.13,5.111,15.021,24]hexacosa-1(23),11,13,15(25),17,19,21(24)-heptaen-8-one
CID 143753490
19-methyl-13-oxa-3,5,7,16,19,22,27-heptazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaen-17-one
CID 59475868
15-methyl-26-oxa-2,4,6,8,15,20-hexazatetracyclo[25.2.2.13,7.19,13]tritriaconta-1(29),3(33),4,6,9,11,13(32),27,30-nonaen-19-one
CID 59375885
15-ethyl-25-oxa-2,4,6,8,15,20-hexazatetracyclo[24.2.2.13,7.19,13]dotriaconta-1(28),3(32),4,6,9,11,13(31),26,29-nonaen-19-one
CID 59375917
5,12-dioxa-1,19-diazatricyclo[17.3.2.17,11]pentacosa-7(25),8,10-trien-6-one
CID 170094904

Frequently Asked Questions

What is the IUPAC name of 17-oxa-1,5,7,9,11,23-hexazapentacyclo[21.2.2.13,6.112,16.010,29]nonacosa-3,6(29),7,9,12(28),13,15-heptaen-22-one?
The IUPAC name of 17-oxa-1,5,7,9,11,23-hexazapentacyclo[21.2.2.13,6.112,16.010,29]nonacosa-3,6(29),7,9,12(28),13,15-heptaen-22-one (CID 59442367) is 17-oxa-1,5,7,9,11,23-hexazapentacyclo[21.2.2.13,6.112,16.010,29]nonacosa-3,6(29),7,9,12(28),13,15-heptaen-22-one.
What is the SMILES notation for 17-oxa-1,5,7,9,11,23-hexazapentacyclo[21.2.2.13,6.112,16.010,29]nonacosa-3,6(29),7,9,12(28),13,15-heptaen-22-one?
The canonical SMILES for 17-oxa-1,5,7,9,11,23-hexazapentacyclo[21.2.2.13,6.112,16.010,29]nonacosa-3,6(29),7,9,12(28),13,15-heptaen-22-one is O=C1CCCCOc2cccc(c2)Nc2ncnc3[nH]cc(c23)CN2CCN1CC2.
What is the InChIKey of 17-oxa-1,5,7,9,11,23-hexazapentacyclo[21.2.2.13,6.112,16.010,29]nonacosa-3,6(29),7,9,12(28),13,15-heptaen-22-one?
The InChIKey is JOWVIXFQCYPPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c29-19-6-1-2-11-30-18-5-3-4-17(12-18)26-22-20-16(13-23-21(20)24-15-25-22)14-27-7-9-28(19)10-8-27/h3-5,12-13,15H,1-2,6-11,14H2,(H2,23,24,25,26).
What are the key properties of 17-oxa-1,5,7,9,11,23-hexazapentacyclo[21.2.2.13,6.112,16.010,29]nonacosa-3,6(29),7,9,12(28),13,15-heptaen-22-one?
17-oxa-1,5,7,9,11,23-hexazapentacyclo[21.2.2.13,6.112,16.010,29]nonacosa-3,6(29),7,9,12(28),13,15-heptaen-22-one has a molecular weight of 406.49 g/mol, XLogP of 2.91, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-oxa-1,5,7,9,11,23-hexazapentacyclo[21.2.2.13,6.112,16.010,29]nonacosa-3,6(29),7,9,12(28),13,15-heptaen-22-one is sourced from PubChem (CID 59442367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).