10-oxa-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;1,3,6,8,10-pentazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;10-thia-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene

C33H19N13OS — CID 157194232

About 10-oxa-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;1,3,6,8,10-pentazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;10-thia-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene

10-oxa-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;1,3,6,8,10-pentazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;10-thia-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene (PubChem CID 157194232) has the molecular formula C33H19N13OS and a molecular weight of 645.67 g/mol. Its IUPAC name is 10-oxa-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;1,3,6,8,10-pentazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;10-thia-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene.

Molecular Properties

• Compound Name: 10-oxa-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;1,3,6,8,10-pentazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;10-thia-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene
• PubChem CID: 157194232
• Molecular Formula: C33H19N13OS
• Molecular Weight: 645.67 g/mol
• Exact Mass: 645.16
• IUPAC Name: 10-oxa-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;1,3,6,8,10-pentazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;10-thia-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene
• SMILES: c1ccc2c(c1)[nH]c1nc3nccnc3n12.c1ccc2c(c1)oc1nc3nccnc3n12.c1ccc2c(c1)sc1nc3nccnc3n12
• InChI: InChI=1S/C11H7N5.C11H6N4O.C11H6N4S/c1-2-4-8-7(3-1)14-11-15-9-10(16(8)11)13-6-5-12-9;2*1-2-4-8-7(3-1)15-10-9(12-5-6-13-10)14-11(15)16-8/h1-6H,(H,12,14,15);2*1-6H
• InChIKey: AQBACAMAXUUNGP-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 158.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	645.67
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 10-oxa-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;1,3,6,8,10-pentazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;10-thia-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene?

The IUPAC name of 10-oxa-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;1,3,6,8,10-pentazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;10-thia-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene (CID 157194232) is 10-oxa-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;1,3,6,8,10-pentazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;10-thia-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene.

What is the SMILES notation for 10-oxa-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;1,3,6,8,10-pentazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;10-thia-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene?

The canonical SMILES for 10-oxa-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;1,3,6,8,10-pentazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;10-thia-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene is c1ccc2c(c1)[nH]c1nc3nccnc3n12.c1ccc2c(c1)oc1nc3nccnc3n12.c1ccc2c(c1)sc1nc3nccnc3n12.

What is the InChIKey of 10-oxa-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;1,3,6,8,10-pentazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;10-thia-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene?

The InChIKey is AQBACAMAXUUNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5.C11H6N4O.C11H6N4S/c1-2-4-8-7(3-1)14-11-15-9-10(16(8)11)13-6-5-12-9;2*1-2-4-8-7(3-1)15-10-9(12-5-6-13-10)14-11(15)16-8/h1-6H,(H,12,14,15);2*1-6H.

What are the key properties of 10-oxa-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;1,3,6,8,10-pentazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;10-thia-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene?

10-oxa-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;1,3,6,8,10-pentazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;10-thia-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene has a molecular weight of 645.67 g/mol, XLogP of 6.27, 0 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 10-oxa-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;1,3,6,8,10-pentazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene;10-thia-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene is sourced from PubChem (CID 157194232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).