12-(8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-11-yl)-4-(8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-11-yl)-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C25H9N11O2S — CID 138721915

IUPAC12-(8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-11-yl)-4-(8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-11-yl)-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1cnc2c(n1)oc1nc(-c3cnc4oc5cnc(-c6cnc7c(c6)sc6nccnc67)nc5c4n3)ncc12
InChIInChI=1S/C25H9N11O2S/c1-3-28-23-15(26-1)11-7-31-21(36-22(11)38-23)12-8-33-24-18(34-12)16-13(37-24)9-32-20(35-16)10-5-14-17(30-6-10)19-25(39-14)29-4-2-27-19/h1-9H
InChIKeyKCEXFGUUMMAGKI-UHFFFAOYSA-N
MW527.49 g/mol
LogP4.53
Rot. Bonds2

About 12-(8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-11-yl)-4-(8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-11-yl)-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

12-(8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-11-yl)-4-(8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-11-yl)-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 138721915) has the molecular formula C25H9N11O2S and a molecular weight of 527.49 g/mol. Its IUPAC name is 12-(8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-11-yl)-4-(8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-11-yl)-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name12-(8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-11-yl)-4-(8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-11-yl)-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID138721915
Molecular FormulaC25H9N11O2S
Molecular Weight527.49 g/mol
Exact Mass527.07
IUPAC Name12-(8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-11-yl)-4-(8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-11-yl)-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1cnc2c(n1)oc1nc(-c3cnc4oc5cnc(-c6cnc7c(c6)sc6nccnc67)nc5c4n3)ncc12
InChIInChI=1S/C25H9N11O2S/c1-3-28-23-15(26-1)11-7-31-21(36-22(11)38-23)12-8-33-24-18(34-12)16-13(37-24)9-32-20(35-16)10-5-14-17(30-6-10)19-25(39-14)29-4-2-27-19/h1-9H
InChIKeyKCEXFGUUMMAGKI-UHFFFAOYSA-N
XLogP4.53
TPSA168.07 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 12-(8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-11-yl)-4-(8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-11-yl)-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-11-yl)-4-(8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-11-yl)-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 12-(8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-11-yl)-4-(8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-11-yl)-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 138721915) is 12-(8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-11-yl)-4-(8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-11-yl)-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 12-(8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-11-yl)-4-(8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-11-yl)-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 12-(8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-11-yl)-4-(8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-11-yl)-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is c1cnc2c(n1)oc1nc(-c3cnc4oc5cnc(-c6cnc7c(c6)sc6nccnc67)nc5c4n3)ncc12.
What is the InChIKey of 12-(8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-11-yl)-4-(8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-11-yl)-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is KCEXFGUUMMAGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H9N11O2S/c1-3-28-23-15(26-1)11-7-31-21(36-22(11)38-23)12-8-33-24-18(34-12)16-13(37-24)9-32-20(35-16)10-5-14-17(30-6-10)19-25(39-14)29-4-2-27-19/h1-9H.
What are the key properties of 12-(8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-11-yl)-4-(8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-11-yl)-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
12-(8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-11-yl)-4-(8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-11-yl)-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 527.49 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(8-oxa-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-11-yl)-4-(8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-11-yl)-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 138721915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).