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

C23H28N8O2 — CID 129142693

IUPAC7-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
SMILES[H]/N=N\c1cnc2nc1Nc1cnn(c1)CCCNC(=O)CCCCOc1ccc(cc1)CC2
InChIInChI=1S/C23H28N8O2/c24-30-20-15-26-21-10-7-17-5-8-19(9-6-17)33-13-2-1-4-22(32)25-11-3-12-31-16-18(14-27-31)28-23(20)29-21/h5-6,8-9,14-16,24H,1-4,7,10-13H2,(H,25,32)(H,26,28,29)/b30-24-
InChIKeyOFQITEVKSCLWDB-KRUMMXJUSA-N
MW448.53 g/mol
LogP3.93
Rot. Bonds1

About 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

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 (PubChem CID 129142693) has the molecular formula C23H28N8O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID129142693
Molecular FormulaC23H28N8O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name7-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
SMILES[H]/N=N\c1cnc2nc1Nc1cnn(c1)CCCNC(=O)CCCCOc1ccc(cc1)CC2
InChIInChI=1S/C23H28N8O2/c24-30-20-15-26-21-10-7-17-5-8-19(9-6-17)33-13-2-1-4-22(32)25-11-3-12-31-16-18(14-27-31)28-23(20)29-21/h5-6,8-9,14-16,24H,1-4,7,10-13H2,(H,25,32)(H,26,28,29)/b30-24-
InChIKeyOFQITEVKSCLWDB-KRUMMXJUSA-N
XLogP3.93
TPSA130.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

12-methyl-6-oxa-1,12,17,18,21,23,26,27,29-nonazapentacyclo[20.5.2.22,5.117,20.025,28]dotriaconta-2(32),3,5(31),18,20(30),22,24,26,28-nonaen-11-one
CID 136630382
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
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
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
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
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
N-tert-butyl-6-(2,2,2-trifluoroethoxy)-20-oxa-3,5,7,9,12,13,16,27-octazatetracyclo[19.2.2.14,8.110,13]heptacosa-1(24),4(27),5,7,10(26),11,21(25),22-octaene-16-carboxamide
CID 70675785
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
6-oxa-1,11,15,18,24,27,29,32,33,35-decazahexacyclo[26.5.2.22,5.215,18.121,26.031,34]tetraconta-2(40),3,5(39),24,26(36),28,30,32,34-nonaen-10-one
CID 137203784
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
6-(2,2,2-trifluoroethoxy)-16,19,22-trioxa-3,5,7,12,13,29-hexazatetracyclo[21.2.2.14,8.110,13]nonacosa-1(26),4,6,8(29),10(28),11,23(27),24-octaene
CID 158536694
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=N\c1cnc2nc1Nc1cnn(c1)CCCNC(=O)CCCCOc1ccc(cc1)CC2.
What is the InChIKey of 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?
The InChIKey is OFQITEVKSCLWDB-KRUMMXJUSA-N. The full InChI is InChI=1S/C23H28N8O2/c24-30-20-15-26-21-10-7-17-5-8-19(9-6-17)33-13-2-1-4-22(32)25-11-3-12-31-16-18(14-27-31)28-23(20)29-21/h5-6,8-9,14-16,24H,1-4,7,10-13H2,(H,25,32)(H,26,28,29)/b30-24-.
What are the key properties of 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?
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 has a molecular weight of 448.53 g/mol, XLogP of 3.93, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129142693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).