21-oxa-2,3,7,9,17,29-hexazapentacyclo[20.2.2.210,13.14,8.03,5]nonacosa-1(24),4(29),5,7,10(28),11,13(27),22,25-nonaen-18-one

C22H22N6O2 — CID 129142817

IUPAC21-oxa-2,3,7,9,17,29-hexazapentacyclo[20.2.2.210,13.14,8.03,5]nonacosa-1(24),4(29),5,7,10(28),11,13(27),22,25-nonaen-18-one
SMILESO=C1CCOc2ccc(cc2)NN2c3cnc(nc32)Nc2ccc(cc2)CCCN1
InChIInChI=1S/C22H22N6O2/c29-20-11-13-30-18-9-7-17(8-10-18)27-28-19-14-24-22(26-21(19)28)25-16-5-3-15(4-6-16)2-1-12-23-20/h3-10,14,27H,1-2,11-13H2,(H,23,29)(H,24,25,26)
InChIKeyXACBRONRTBDRDW-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.53
Rot. Bonds

About 21-oxa-2,3,7,9,17,29-hexazapentacyclo[20.2.2.210,13.14,8.03,5]nonacosa-1(24),4(29),5,7,10(28),11,13(27),22,25-nonaen-18-one

21-oxa-2,3,7,9,17,29-hexazapentacyclo[20.2.2.210,13.14,8.03,5]nonacosa-1(24),4(29),5,7,10(28),11,13(27),22,25-nonaen-18-one (PubChem CID 129142817) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 21-oxa-2,3,7,9,17,29-hexazapentacyclo[20.2.2.210,13.14,8.03,5]nonacosa-1(24),4(29),5,7,10(28),11,13(27),22,25-nonaen-18-one.

Molecular Properties

Compound Name21-oxa-2,3,7,9,17,29-hexazapentacyclo[20.2.2.210,13.14,8.03,5]nonacosa-1(24),4(29),5,7,10(28),11,13(27),22,25-nonaen-18-one
PubChem CID129142817
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name21-oxa-2,3,7,9,17,29-hexazapentacyclo[20.2.2.210,13.14,8.03,5]nonacosa-1(24),4(29),5,7,10(28),11,13(27),22,25-nonaen-18-one
SMILESO=C1CCOc2ccc(cc2)NN2c3cnc(nc32)Nc2ccc(cc2)CCCN1
InChIInChI=1S/C22H22N6O2/c29-20-11-13-30-18-9-7-17(8-10-18)27-28-19-14-24-22(26-21(19)28)25-16-5-3-15(4-6-16)2-1-12-23-20/h3-10,14,27H,1-2,11-13H2,(H,23,29)(H,24,25,26)
InChIKeyXACBRONRTBDRDW-UHFFFAOYSA-N
XLogP3.53
TPSA91.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 21-oxa-2,3,7,9,17,29-hexazapentacyclo[20.2.2.210,13.14,8.03,5]nonacosa-1(24),4(29),5,7,10(28),11,13(27),22,25-nonaen-18-one with MolForge

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Related Compounds

6-oxa-1,10,18,20,23,24,26-heptazapentacyclo[17.5.2.22,5.214,17.022,25]triaconta-2(30),3,5(29),14(28),15,17(27),19,21,23,25-decaen-9-one
CID 136630374
6,9,16-trioxa-12,21,23,28,29-pentazapentacyclo[20.5.2.22,5.217,20.025,28]tritriaconta-1(27),2(33),3,5(32),17(31),18,20(30),22(29),23,25-decaen-11-one
CID 177126587
6-oxa-1,11,22,25,26,28-hexazapentacyclo[19.5.2.22,5.216,19.024,27]dotriaconta-2(32),3,5(31),16(30),17,19(29),21,23,25,27-decaen-12-one
CID 159373075
5-ethoxy-14,19-dioxa-2,4,6,8,27-pentazatetracyclo[18.2.2.210,13.13,7]heptacosa-1(22),3,5,7(27),10(26),11,13(25),20,23-nonaene
CID 58223083
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
5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one
CID 51351899
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
16-(iodomethyl)-18-oxa-1,7,11,13,22,26,33-heptazapentacyclo[24.2.2.23,6.214,17.18,12]pentatriaconta-3(35),4,6(34),8(33),9,11,14,16,31-nonaen-23-one
CID 89429431
7-diazenyl-23-oxa-5,9,12,13,17,30-hexazatetracyclo[22.2.2.14,8.110,13]triaconta-1(27),4,6,8(30),10(29),11,24(28),25-octaen-18-one
CID 129142693
18-methyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one
CID 56963195
5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one
CID 56963026
6-oxa-14,18,22,23,26,28,33,34-octazahexacyclo[25.5.2.22,5.218,21.122,25.030,33]nonatriaconta-1(32),2(39),3,5(38),23,25(35),27(34),28,30-nonaen-13-one
CID 177126536

Frequently Asked Questions

What is the IUPAC name of 21-oxa-2,3,7,9,17,29-hexazapentacyclo[20.2.2.210,13.14,8.03,5]nonacosa-1(24),4(29),5,7,10(28),11,13(27),22,25-nonaen-18-one?
The IUPAC name of 21-oxa-2,3,7,9,17,29-hexazapentacyclo[20.2.2.210,13.14,8.03,5]nonacosa-1(24),4(29),5,7,10(28),11,13(27),22,25-nonaen-18-one (CID 129142817) is 21-oxa-2,3,7,9,17,29-hexazapentacyclo[20.2.2.210,13.14,8.03,5]nonacosa-1(24),4(29),5,7,10(28),11,13(27),22,25-nonaen-18-one.
What is the SMILES notation for 21-oxa-2,3,7,9,17,29-hexazapentacyclo[20.2.2.210,13.14,8.03,5]nonacosa-1(24),4(29),5,7,10(28),11,13(27),22,25-nonaen-18-one?
The canonical SMILES for 21-oxa-2,3,7,9,17,29-hexazapentacyclo[20.2.2.210,13.14,8.03,5]nonacosa-1(24),4(29),5,7,10(28),11,13(27),22,25-nonaen-18-one is O=C1CCOc2ccc(cc2)NN2c3cnc(nc32)Nc2ccc(cc2)CCCN1.
What is the InChIKey of 21-oxa-2,3,7,9,17,29-hexazapentacyclo[20.2.2.210,13.14,8.03,5]nonacosa-1(24),4(29),5,7,10(28),11,13(27),22,25-nonaen-18-one?
The InChIKey is XACBRONRTBDRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c29-20-11-13-30-18-9-7-17(8-10-18)27-28-19-14-24-22(26-21(19)28)25-16-5-3-15(4-6-16)2-1-12-23-20/h3-10,14,27H,1-2,11-13H2,(H,23,29)(H,24,25,26).
What are the key properties of 21-oxa-2,3,7,9,17,29-hexazapentacyclo[20.2.2.210,13.14,8.03,5]nonacosa-1(24),4(29),5,7,10(28),11,13(27),22,25-nonaen-18-one?
21-oxa-2,3,7,9,17,29-hexazapentacyclo[20.2.2.210,13.14,8.03,5]nonacosa-1(24),4(29),5,7,10(28),11,13(27),22,25-nonaen-18-one has a molecular weight of 402.46 g/mol, XLogP of 3.53, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 21-oxa-2,3,7,9,17,29-hexazapentacyclo[20.2.2.210,13.14,8.03,5]nonacosa-1(24),4(29),5,7,10(28),11,13(27),22,25-nonaen-18-one is sourced from PubChem (CID 129142817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).