21-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-oxa-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene

C36H19N3O2 — CID 129297294

IUPAC21-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-oxa-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene
SMILESc1ccc2c(c1)Oc1cccc3nc(-n4c5ccccc5c5c6ccc7oc8ccccc8c7c6ccc54)nc-2c13
InChIInChI=1S/C36H19N3O2/c1-4-12-26-22(8-1)32-20-17-19-31-33(23-9-2-5-13-28(23)40-31)21(20)16-18-27(32)39(26)36-37-25-11-7-15-30-34(25)35(38-36)24-10-3-6-14-29(24)41-30/h1-19H
InChIKeyZIAYBBVPFGWJMC-UHFFFAOYSA-N
MW525.57 g/mol
LogP9.55
Rot. Bonds1

About 21-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-oxa-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene

21-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-oxa-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene (PubChem CID 129297294) has the molecular formula C36H19N3O2 and a molecular weight of 525.57 g/mol. Its IUPAC name is 21-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-oxa-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene.

Molecular Properties

Compound Name21-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-oxa-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene
PubChem CID129297294
Molecular FormulaC36H19N3O2
Molecular Weight525.57 g/mol
Exact Mass525.15
IUPAC Name21-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-oxa-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene
SMILESc1ccc2c(c1)Oc1cccc3nc(-n4c5ccccc5c5c6ccc7oc8ccccc8c7c6ccc54)nc-2c13
InChIInChI=1S/C36H19N3O2/c1-4-12-26-22(8-1)32-20-17-19-31-33(23-9-2-5-13-28(23)40-31)21(20)16-18-27(32)39(26)36-37-25-11-7-15-30-34(25)35(38-36)24-10-3-6-14-29(24)41-30/h1-19H
InChIKeyZIAYBBVPFGWJMC-UHFFFAOYSA-N
XLogP9.55
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 21-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-oxa-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-oxa-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene?
The IUPAC name of 21-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-oxa-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene (CID 129297294) is 21-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-oxa-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene.
What is the SMILES notation for 21-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-oxa-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene?
The canonical SMILES for 21-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-oxa-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene is c1ccc2c(c1)Oc1cccc3nc(-n4c5ccccc5c5c6ccc7oc8ccccc8c7c6ccc54)nc-2c13.
What is the InChIKey of 21-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-oxa-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene?
The InChIKey is ZIAYBBVPFGWJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19N3O2/c1-4-12-26-22(8-1)32-20-17-19-31-33(23-9-2-5-13-28(23)40-31)21(20)16-18-27(32)39(26)36-37-25-11-7-15-30-34(25)35(38-36)24-10-3-6-14-29(24)41-30/h1-19H.
What are the key properties of 21-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-oxa-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene?
21-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-oxa-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene has a molecular weight of 525.57 g/mol, XLogP of 9.55, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-oxa-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene is sourced from PubChem (CID 129297294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).