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

C22H18FN7O3S — CID 167138870

IUPAC2-(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
SMILESCOc1ncccc1-c1cn2nc3c4ncc(NC(=O)CN5CC(F)C5)cc4[nH]c(=O)c3c2s1
InChIInChI=1S/C22H18FN7O3S/c1-33-21-13(3-2-4-24-21)15-9-30-22(34-15)17-19(28-30)18-14(27-20(17)32)5-12(6-25-18)26-16(31)10-29-7-11(23)8-29/h2-6,9,11H,7-8,10H2,1H3,(H,26,31)(H,27,32)
InChIKeyCUOGZWDJQIOWNT-UHFFFAOYSA-N
MW479.50 g/mol
LogP2.45
Rot. Bonds5

About 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

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 (PubChem CID 167138870) has the molecular formula C22H18FN7O3S and a molecular weight of 479.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID167138870
Molecular FormulaC22H18FN7O3S
Molecular Weight479.50 g/mol
Exact Mass479.12
IUPAC Name2-(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
SMILESCOc1ncccc1-c1cn2nc3c4ncc(NC(=O)CN5CC(F)C5)cc4[nH]c(=O)c3c2s1
InChIInChI=1S/C22H18FN7O3S/c1-33-21-13(3-2-4-24-21)15-9-30-22(34-15)17-19(28-30)18-14(27-20(17)32)5-12(6-25-18)26-16(31)10-29-7-11(23)8-29/h2-6,9,11H,7-8,10H2,1H3,(H,26,31)(H,27,32)
InChIKeyCUOGZWDJQIOWNT-UHFFFAOYSA-N
XLogP2.45
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ncccc1-c1cn2nc3c4ncc(NC(=O)CN5CC(F)C5)cc4[nH]c(=O)c3c2s1.
What is the InChIKey of 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?
The InChIKey is CUOGZWDJQIOWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O3S/c1-33-21-13(3-2-4-24-21)15-9-30-22(34-15)17-19(28-30)18-14(27-20(17)32)5-12(6-25-18)26-16(31)10-29-7-11(23)8-29/h2-6,9,11H,7-8,10H2,1H3,(H,26,31)(H,27,32).
What are the key properties of 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?
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 has a molecular weight of 479.50 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167138870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).