2-(azepan-1-yl)-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)acetamide

C19H19BrN6O2S — CID 164547456

IUPAC2-(azepan-1-yl)-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)acetamide
SMILESO=C(CN1CCCCCC1)Nc1cnc2c(c1)[nH]c(=O)c1c2nn2cc(Br)sc12
InChIInChI=1S/C19H19BrN6O2S/c20-13-9-26-19(29-13)15-17(24-26)16-12(23-18(15)28)7-11(8-21-16)22-14(27)10-25-5-3-1-2-4-6-25/h7-9H,1-6,10H2,(H,22,27)(H,23,28)
InChIKeyGZHLNUYOYCMXIB-UHFFFAOYSA-N
MW475.37 g/mol
LogP3.36
Rot. Bonds3

About 2-(azepan-1-yl)-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)acetamide

2-(azepan-1-yl)-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)acetamide (PubChem CID 164547456) has the molecular formula C19H19BrN6O2S and a molecular weight of 475.37 g/mol. Its IUPAC name is 2-(azepan-1-yl)-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)acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-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)acetamide
PubChem CID164547456
Molecular FormulaC19H19BrN6O2S
Molecular Weight475.37 g/mol
Exact Mass474.05
IUPAC Name2-(azepan-1-yl)-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)acetamide
SMILESO=C(CN1CCCCCC1)Nc1cnc2c(c1)[nH]c(=O)c1c2nn2cc(Br)sc12
InChIInChI=1S/C19H19BrN6O2S/c20-13-9-26-19(29-13)15-17(24-26)16-12(23-18(15)28)7-11(8-21-16)22-14(27)10-25-5-3-1-2-4-6-25/h7-9H,1-6,10H2,(H,22,27)(H,23,28)
InChIKeyGZHLNUYOYCMXIB-UHFFFAOYSA-N
XLogP3.36
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(azepan-1-yl)-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)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-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)acetamide?
The IUPAC name of 2-(azepan-1-yl)-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)acetamide (CID 164547456) is 2-(azepan-1-yl)-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)acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-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)acetamide?
The canonical SMILES for 2-(azepan-1-yl)-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)acetamide is O=C(CN1CCCCCC1)Nc1cnc2c(c1)[nH]c(=O)c1c2nn2cc(Br)sc12.
What is the InChIKey of 2-(azepan-1-yl)-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)acetamide?
The InChIKey is GZHLNUYOYCMXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN6O2S/c20-13-9-26-19(29-13)15-17(24-26)16-12(23-18(15)28)7-11(8-21-16)22-14(27)10-25-5-3-1-2-4-6-25/h7-9H,1-6,10H2,(H,22,27)(H,23,28).
What are the key properties of 2-(azepan-1-yl)-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)acetamide?
2-(azepan-1-yl)-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)acetamide has a molecular weight of 475.37 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-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)acetamide is sourced from PubChem (CID 164547456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).