N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetamide

C20H19BrN6O3S — CID 164547321

About N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetamide

N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetamide (PubChem CID 164547321) has the molecular formula C20H19BrN6O3S and a molecular weight of 503.38 g/mol. Its IUPAC name is N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetamide.

Molecular Properties

• Compound Name: N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetamide
• PubChem CID: 164547321
• Molecular Formula: C20H19BrN6O3S
• Molecular Weight: 503.38 g/mol
• Exact Mass: 502.04
• IUPAC Name: N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetamide
• SMILES: O=C(CN1CC2(CCOCC2)C1)Nc1cnc2c(c1)[nH]c(=O)c1c2nn2cc(Br)sc12
• InChI: InChI=1S/C20H19BrN6O3S/c21-13-7-27-19(31-13)15-17(25-27)16-12(24-18(15)29)5-11(6-22-16)23-14(28)8-26-9-20(10-26)1-3-30-4-2-20/h5-7H,1-4,8-10H2,(H,23,28)(H,24,29)
• InChIKey: DEQMYXLUVAMZGW-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.38
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetamide?

The IUPAC name of N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetamide (CID 164547321) is N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetamide.

What is the SMILES notation for N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetamide?

The canonical SMILES for N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetamide is O=C(CN1CC2(CCOCC2)C1)Nc1cnc2c(c1)[nH]c(=O)c1c2nn2cc(Br)sc12.

What is the InChIKey of N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetamide?

The InChIKey is DEQMYXLUVAMZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN6O3S/c21-13-7-27-19(31-13)15-17(25-27)16-12(24-18(15)29)5-11(6-22-16)23-14(28)8-26-9-20(10-26)1-3-30-4-2-20/h5-7H,1-4,8-10H2,(H,23,28)(H,24,29).

What are the key properties of N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetamide?

N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetamide has a molecular weight of 503.38 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetamide is sourced from PubChem (CID 164547321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).