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-(3-fluoroazetidin-1-yl)acetamide

C16H12BrFN6O2S — CID 167139793

IUPACN-(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-(3-fluoroazetidin-1-yl)acetamide
SMILESO=C(CN1CC(F)C1)Nc1cnc2c(c1)[nH]c(=O)c1c2nn2cc(Br)sc12
InChIInChI=1S/C16H12BrFN6O2S/c17-10-5-24-16(27-10)12-14(22-24)13-9(21-15(12)26)1-8(2-19-13)20-11(25)6-23-3-7(18)4-23/h1-2,5,7H,3-4,6H2,(H,20,25)(H,21,26)
InChIKeyPSJIBNKMKPYZRA-UHFFFAOYSA-N
MW451.28 g/mol
LogP2.14
Rot. Bonds3

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-(3-fluoroazetidin-1-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-(3-fluoroazetidin-1-yl)acetamide (PubChem CID 167139793) has the molecular formula C16H12BrFN6O2S and a molecular weight of 451.28 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-(3-fluoroazetidin-1-yl)acetamide.

Molecular Properties

Compound NameN-(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-(3-fluoroazetidin-1-yl)acetamide
PubChem CID167139793
Molecular FormulaC16H12BrFN6O2S
Molecular Weight451.28 g/mol
Exact Mass449.99
IUPAC NameN-(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-(3-fluoroazetidin-1-yl)acetamide
SMILESO=C(CN1CC(F)C1)Nc1cnc2c(c1)[nH]c(=O)c1c2nn2cc(Br)sc12
InChIInChI=1S/C16H12BrFN6O2S/c17-10-5-24-16(27-10)12-14(22-24)13-9(21-15(12)26)1-8(2-19-13)20-11(25)6-23-3-7(18)4-23/h1-2,5,7H,3-4,6H2,(H,20,25)(H,21,26)
InChIKeyPSJIBNKMKPYZRA-UHFFFAOYSA-N
XLogP2.14
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.28
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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-(3-fluoroazetidin-1-yl)acetamide with MolForge

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Related Compounds

US20240109917, Example 152
CID 164547630
2-[1-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]-5H-[1,3]thiazolo[5,4-c][1,7]naphthyridin-4-one
CID 70849610
N-[2-(3,3-difluoroazetidin-1-yl)ethyl]-13-(1-methylpyrazol-4-yl)-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-hexaene-5-carboxamide
CID 164547122
2-(3,3-difluoropiperidin-1-yl)-N-[13-(1-methylpyrazol-4-yl)-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 164547174
N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(difluoromethyl)pyrazol-4-yl]-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-hexaene-5-carboxamide
CID 164547219
N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-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-hexaene-5-carboxamide
CID 164547442
N-[13-[1-(difluoromethyl)pyrazol-4-yl]-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-(3,3-dimethylazetidin-1-yl)acetamide
CID 164547448
2-(3,3-difluoropyrrolidin-1-yl)-N-[13-(1-methylpyrazol-4-yl)-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 164547477
N-[5-[2-(3,3-difluoroazetidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-pyridin-4-ylpyrazolo[5,1-b][1,3]thiazole-7-carboxamide;molecular hydrogen
CID 164547748
N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-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-hexaene-5-carboxamide
CID 164547878
N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-13-(1-methylpyrazol-4-yl)-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-hexaene-5-carboxamide
CID 164547949
N-[2-(3,3-difluoropiperidin-1-yl)ethyl]-13-(1-methylpyrazol-4-yl)-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-hexaene-5-carboxamide
CID 164547984

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-(3-fluoroazetidin-1-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-(3-fluoroazetidin-1-yl)acetamide (CID 167139793) 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-(3-fluoroazetidin-1-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-(3-fluoroazetidin-1-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-(3-fluoroazetidin-1-yl)acetamide is O=C(CN1CC(F)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-(3-fluoroazetidin-1-yl)acetamide?
The InChIKey is PSJIBNKMKPYZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN6O2S/c17-10-5-24-16(27-10)12-14(22-24)13-9(21-15(12)26)1-8(2-19-13)20-11(25)6-23-3-7(18)4-23/h1-2,5,7H,3-4,6H2,(H,20,25)(H,21,26).
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-(3-fluoroazetidin-1-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-(3-fluoroazetidin-1-yl)acetamide has a molecular weight of 451.28 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 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-(3-fluoroazetidin-1-yl)acetamide is sourced from PubChem (CID 167139793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).