N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide

C29H22F2N6O5 — CID 155911891

About N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide

N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide (PubChem CID 155911891) has the molecular formula C29H22F2N6O5 and a molecular weight of 572.53 g/mol. Its IUPAC name is N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide.

Molecular Properties

• Compound Name: N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide
• PubChem CID: 155911891
• Molecular Formula: C29H22F2N6O5
• Molecular Weight: 572.53 g/mol
• Exact Mass: 572.16
• IUPAC Name: N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide
• SMILES: COc1ccc2cc1OCC(=O)NCc1cc(C(=O)NCc3noc(-c4c(F)cccc4F)n3)cc(c1)-n1ccnc1-2
• InChI: InChI=1S/C29H22F2N6O5/c1-40-22-6-5-17-12-23(22)41-15-25(38)33-13-16-9-18(11-19(10-16)37-8-7-32-27(17)37)28(39)34-14-24-35-29(42-36-24)26-20(30)3-2-4-21(26)31/h2-12H,13-15H2,1H3,(H,33,38)(H,34,39)
• InChIKey: SRFFBRNELKNPKA-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 133.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.53
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide?

The IUPAC name of N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide (CID 155911891) is N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide.

What is the SMILES notation for N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide?

The canonical SMILES for N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide is COc1ccc2cc1OCC(=O)NCc1cc(C(=O)NCc3noc(-c4c(F)cccc4F)n3)cc(c1)-n1ccnc1-2.

What is the InChIKey of N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide?

The InChIKey is SRFFBRNELKNPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N6O5/c1-40-22-6-5-17-12-23(22)41-15-25(38)33-13-16-9-18(11-19(10-16)37-8-7-32-27(17)37)28(39)34-14-24-35-29(42-36-24)26-20(30)3-2-4-21(26)31/h2-12H,13-15H2,1H3,(H,33,38)(H,34,39).

What are the key properties of N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide?

N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide has a molecular weight of 572.53 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide is sourced from PubChem (CID 155911891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).