5-(8-thia-1,4,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaen-13-yl)-8-oxa-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene

C23H11N7OS — CID 155147683

IUPAC5-(8-thia-1,4,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaen-13-yl)-8-oxa-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene
SMILESc1ccc2c(c1)nc1oc3nc(-c4ccc5c(c4)nc4sc6ncncc6n45)ccc3n12
InChIInChI=1S/C23H11N7OS/c1-2-4-16-14(3-1)27-22-29(16)18-8-6-13(26-20(18)31-22)12-5-7-17-15(9-12)28-23-30(17)19-10-24-11-25-21(19)32-23/h1-11H
InChIKeyCXNIKYKKZICQIE-UHFFFAOYSA-N
MW433.46 g/mol
LogP5.10
Rot. Bonds1

About 5-(8-thia-1,4,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaen-13-yl)-8-oxa-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene

5-(8-thia-1,4,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaen-13-yl)-8-oxa-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene (PubChem CID 155147683) has the molecular formula C23H11N7OS and a molecular weight of 433.46 g/mol. Its IUPAC name is 5-(8-thia-1,4,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaen-13-yl)-8-oxa-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene.

Molecular Properties

Compound Name5-(8-thia-1,4,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaen-13-yl)-8-oxa-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene
PubChem CID155147683
Molecular FormulaC23H11N7OS
Molecular Weight433.46 g/mol
Exact Mass433.07
IUPAC Name5-(8-thia-1,4,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaen-13-yl)-8-oxa-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene
SMILESc1ccc2c(c1)nc1oc3nc(-c4ccc5c(c4)nc4sc6ncncc6n45)ccc3n12
InChIInChI=1S/C23H11N7OS/c1-2-4-16-14(3-1)27-22-29(16)18-8-6-13(26-20(18)31-22)12-5-7-17-15(9-12)28-23-30(17)19-10-24-11-25-21(19)32-23/h1-11H
InChIKeyCXNIKYKKZICQIE-UHFFFAOYSA-N
XLogP5.10
TPSA86.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.46
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-(8-thia-1,4,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaen-13-yl)-8-oxa-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(8-thia-1,4,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaen-13-yl)-8-oxa-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene?
The IUPAC name of 5-(8-thia-1,4,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaen-13-yl)-8-oxa-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene (CID 155147683) is 5-(8-thia-1,4,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaen-13-yl)-8-oxa-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene.
What is the SMILES notation for 5-(8-thia-1,4,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaen-13-yl)-8-oxa-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene?
The canonical SMILES for 5-(8-thia-1,4,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaen-13-yl)-8-oxa-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene is c1ccc2c(c1)nc1oc3nc(-c4ccc5c(c4)nc4sc6ncncc6n45)ccc3n12.
What is the InChIKey of 5-(8-thia-1,4,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaen-13-yl)-8-oxa-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene?
The InChIKey is CXNIKYKKZICQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11N7OS/c1-2-4-16-14(3-1)27-22-29(16)18-8-6-13(26-20(18)31-22)12-5-7-17-15(9-12)28-23-30(17)19-10-24-11-25-21(19)32-23/h1-11H.
What are the key properties of 5-(8-thia-1,4,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaen-13-yl)-8-oxa-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene?
5-(8-thia-1,4,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaen-13-yl)-8-oxa-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene has a molecular weight of 433.46 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-thia-1,4,6,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaen-13-yl)-8-oxa-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene is sourced from PubChem (CID 155147683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).