2-(azepan-1-yl)-N-[13-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-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

C25H26N8O3S — CID 167138790

IUPAC2-(azepan-1-yl)-N-[13-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-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
SMILESO=C(CN1CCCCCC1)Nc1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3cnn4c3OCCC4)sc12
InChIInChI=1S/C25H26N8O3S/c34-19(14-31-6-3-1-2-4-7-31)28-15-10-17-21(26-11-15)22-20(23(35)29-17)25-33(30-22)13-18(37-25)16-12-27-32-8-5-9-36-24(16)32/h10-13H,1-9,14H2,(H,28,34)(H,29,35)
InChIKeyFPZXZRLWNKLGEI-UHFFFAOYSA-N
MW518.60 g/mol
LogP3.25
Rot. Bonds4

About 2-(azepan-1-yl)-N-[13-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-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

2-(azepan-1-yl)-N-[13-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-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 (PubChem CID 167138790) has the molecular formula C25H26N8O3S and a molecular weight of 518.60 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[13-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-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.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[13-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-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
PubChem CID167138790
Molecular FormulaC25H26N8O3S
Molecular Weight518.60 g/mol
Exact Mass518.18
IUPAC Name2-(azepan-1-yl)-N-[13-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-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
SMILESO=C(CN1CCCCCC1)Nc1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3cnn4c3OCCC4)sc12
InChIInChI=1S/C25H26N8O3S/c34-19(14-31-6-3-1-2-4-7-31)28-15-10-17-21(26-11-15)22-20(23(35)29-17)25-33(30-22)13-18(37-25)16-12-27-32-8-5-9-36-24(16)32/h10-13H,1-9,14H2,(H,28,34)(H,29,35)
InChIKeyFPZXZRLWNKLGEI-UHFFFAOYSA-N
XLogP3.25
TPSA122.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-(azepan-1-yl)-N-[13-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-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 with MolForge

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Related Compounds

N-[13-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-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-[(2S,6S)-2,6-dimethylmorpholin-4-yl]acetamide
CID 164548156
N-[13-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-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-(propylamino)acetamide
CID 164547638
2-(3,3-dimethylazetidin-1-yl)-N-[13-(1,5-dimethylpyrazol-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 167139053
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
2-[(2S)-2-methylmorpholin-4-yl]-N-[9-oxo-13-(1H-pyrrol-3-yl)-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 164547936
2-[(3R,5R)-3,5-dimethylmorpholin-4-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 167138910
2-(5-azaspiro[3.4]octan-5-yl)-N-[13-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-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 167138793
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[13-[1-(2-methylsulfonylethyl)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]acetamide
CID 167139054
3-(4-azaspiro[2.4]heptan-4-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]propanamide
CID 167138919
2-(3,3-dimethylazetidin-1-yl)-N-[13-[2-[3-[5-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-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-13-yl]-2-methoxypyrimidin-4-yl]oxypropyl]-3-pyridinyl]-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 164547229
4-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-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-13-yl]benzoic acid
CID 167139214
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-hexaene-5-carboxylic acid
CID 167139030

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[13-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-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?
The IUPAC name of 2-(azepan-1-yl)-N-[13-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-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 167138790) is 2-(azepan-1-yl)-N-[13-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-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.
What is the SMILES notation for 2-(azepan-1-yl)-N-[13-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-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?
The canonical SMILES for 2-(azepan-1-yl)-N-[13-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-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 is O=C(CN1CCCCCC1)Nc1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3cnn4c3OCCC4)sc12.
What is the InChIKey of 2-(azepan-1-yl)-N-[13-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-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?
The InChIKey is FPZXZRLWNKLGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O3S/c34-19(14-31-6-3-1-2-4-7-31)28-15-10-17-21(26-11-15)22-20(23(35)29-17)25-33(30-22)13-18(37-25)16-12-27-32-8-5-9-36-24(16)32/h10-13H,1-9,14H2,(H,28,34)(H,29,35).
What are the key properties of 2-(azepan-1-yl)-N-[13-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-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?
2-(azepan-1-yl)-N-[13-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-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 has a molecular weight of 518.60 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[13-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-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 is sourced from PubChem (CID 167138790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).