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-hexaene-5-carboxylic acid

C18H12N6O4S — CID 164547115

IUPAC13-(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-hexaene-5-carboxylic acid
SMILESO=C(O)c1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3cnn4c3OCCC4)sc12
InChIInChI=1S/C18H12N6O4S/c25-15-12-14(13-10(21-15)4-8(5-19-13)18(26)27)22-24-7-11(29-17(12)24)9-6-20-23-2-1-3-28-16(9)23/h4-7H,1-3H2,(H,21,25)(H,26,27)
InChIKeyBFRCDAIKOMVBLM-UHFFFAOYSA-N
MW408.40 g/mol
LogP2.13
Rot. Bonds2

About 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-hexaene-5-carboxylic acid

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-hexaene-5-carboxylic acid (PubChem CID 164547115) has the molecular formula C18H12N6O4S and a molecular weight of 408.40 g/mol. Its IUPAC name is 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-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name13-(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-hexaene-5-carboxylic acid
PubChem CID164547115
Molecular FormulaC18H12N6O4S
Molecular Weight408.40 g/mol
Exact Mass408.06
IUPAC Name13-(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-hexaene-5-carboxylic acid
SMILESO=C(O)c1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3cnn4c3OCCC4)sc12
InChIInChI=1S/C18H12N6O4S/c25-15-12-14(13-10(21-15)4-8(5-19-13)18(26)27)22-24-7-11(29-17(12)24)9-6-20-23-2-1-3-28-16(9)23/h4-7H,1-3H2,(H,21,25)(H,26,27)
InChIKeyBFRCDAIKOMVBLM-UHFFFAOYSA-N
XLogP2.13
TPSA127.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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-hexaene-5-carboxylic acid with MolForge

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Related Compounds

2-(3-fluoroazetidin-1-yl)-N-[13-(2-methoxy-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 167138870
N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[6-(2-fluoroethoxy)-2-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 170635959
US20240109917, Example 460
CID 164547099
US20240109917, Example 479
CID 164547628
US20240109917, Example 477
CID 164548365
US20240109917, Example 470
CID 169224499
7-(2-Methyl-6-pyridazin-3-yloxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
CID 129220799
2-(3,3-dimethylazetidin-1-yl)-N-[13-(6-methoxy-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 164547077
2-(3-methoxy-3-methylazetidin-1-yl)-N-[13-(2-methoxy-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 164547104
5-[[2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-6-methylpyridine-3-carboxylic acid
CID 164547127
3-[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 164547156
13-(2-methoxy-3-pyridinyl)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-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 164547212

Frequently Asked Questions

What is the IUPAC name of 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-hexaene-5-carboxylic acid?
The IUPAC name of 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-hexaene-5-carboxylic acid (CID 164547115) is 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-hexaene-5-carboxylic acid.
What is the SMILES notation for 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-hexaene-5-carboxylic acid?
The canonical SMILES for 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-hexaene-5-carboxylic acid is O=C(O)c1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3cnn4c3OCCC4)sc12.
What is the InChIKey of 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-hexaene-5-carboxylic acid?
The InChIKey is BFRCDAIKOMVBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6O4S/c25-15-12-14(13-10(21-15)4-8(5-19-13)18(26)27)22-24-7-11(29-17(12)24)9-6-20-23-2-1-3-28-16(9)23/h4-7H,1-3H2,(H,21,25)(H,26,27).
What are the key properties of 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-hexaene-5-carboxylic acid?
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-hexaene-5-carboxylic acid has a molecular weight of 408.40 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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-hexaene-5-carboxylic acid is sourced from PubChem (CID 164547115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).