12-[5-amino-2-(difluoromethoxy)-3-fluorophenyl]-13-fluoro-N,4,8,15-tetramethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),10,12,14,16-pentaene-16-carboxamide;ethane

C27H32F4N6O3 — CID 178163732

About 12-[5-amino-2-(difluoromethoxy)-3-fluorophenyl]-13-fluoro-N,4,8,15-tetramethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),10,12,14,16-pentaene-16-carboxamide;ethane

12-[5-amino-2-(difluoromethoxy)-3-fluorophenyl]-13-fluoro-N,4,8,15-tetramethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),10,12,14,16-pentaene-16-carboxamide;ethane (PubChem CID 178163732) has the molecular formula C27H32F4N6O3 and a molecular weight of 564.58 g/mol. Its IUPAC name is 12-[5-amino-2-(difluoromethoxy)-3-fluorophenyl]-13-fluoro-N,4,8,15-tetramethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),10,12,14,16-pentaene-16-carboxamide;ethane.

Molecular Properties

• Compound Name: 12-[5-amino-2-(difluoromethoxy)-3-fluorophenyl]-13-fluoro-N,4,8,15-tetramethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),10,12,14,16-pentaene-16-carboxamide;ethane
• PubChem CID: 178163732
• Molecular Formula: C27H32F4N6O3
• Molecular Weight: 564.58 g/mol
• Exact Mass: 564.25
• IUPAC Name: 12-[5-amino-2-(difluoromethoxy)-3-fluorophenyl]-13-fluoro-N,4,8,15-tetramethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),10,12,14,16-pentaene-16-carboxamide;ethane
• SMILES: CC.CNC(=O)c1nc2c3c(nc(-c4cc(N)cc(F)c4OC(F)F)c(F)c3c1C)OC(C)C1CNC(C)CN21
• InChI: InChI=1S/C25H26F4N6O3.C2H6/c1-9-8-35-15(7-32-9)11(3)37-24-17-16(10(2)19(23(36)31-4)33-22(17)35)18(27)20(34-24)13-5-12(30)6-14(26)21(13)38-25(28)29;1-2/h5-6,9,11,15,25,32H,7-8,30H2,1-4H3,(H,31,36);1-2H3
• InChIKey: VPRREEQIVGCDGZ-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 114.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.58
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[5-amino-2-(difluoromethoxy)-3-fluorophenyl]-13-fluoro-N,4,8,15-tetramethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),10,12,14,16-pentaene-16-carboxamide;ethane?

The IUPAC name of 12-[5-amino-2-(difluoromethoxy)-3-fluorophenyl]-13-fluoro-N,4,8,15-tetramethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),10,12,14,16-pentaene-16-carboxamide;ethane (CID 178163732) is 12-[5-amino-2-(difluoromethoxy)-3-fluorophenyl]-13-fluoro-N,4,8,15-tetramethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),10,12,14,16-pentaene-16-carboxamide;ethane.

What is the SMILES notation for 12-[5-amino-2-(difluoromethoxy)-3-fluorophenyl]-13-fluoro-N,4,8,15-tetramethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),10,12,14,16-pentaene-16-carboxamide;ethane?

The canonical SMILES for 12-[5-amino-2-(difluoromethoxy)-3-fluorophenyl]-13-fluoro-N,4,8,15-tetramethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),10,12,14,16-pentaene-16-carboxamide;ethane is CC.CNC(=O)c1nc2c3c(nc(-c4cc(N)cc(F)c4OC(F)F)c(F)c3c1C)OC(C)C1CNC(C)CN21.

What is the InChIKey of 12-[5-amino-2-(difluoromethoxy)-3-fluorophenyl]-13-fluoro-N,4,8,15-tetramethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),10,12,14,16-pentaene-16-carboxamide;ethane?

The InChIKey is VPRREEQIVGCDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N6O3.C2H6/c1-9-8-35-15(7-32-9)11(3)37-24-17-16(10(2)19(23(36)31-4)33-22(17)35)18(27)20(34-24)13-5-12(30)6-14(26)21(13)38-25(28)29;1-2/h5-6,9,11,15,25,32H,7-8,30H2,1-4H3,(H,31,36);1-2H3.

What are the key properties of 12-[5-amino-2-(difluoromethoxy)-3-fluorophenyl]-13-fluoro-N,4,8,15-tetramethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),10,12,14,16-pentaene-16-carboxamide;ethane?

12-[5-amino-2-(difluoromethoxy)-3-fluorophenyl]-13-fluoro-N,4,8,15-tetramethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),10,12,14,16-pentaene-16-carboxamide;ethane has a molecular weight of 564.58 g/mol, XLogP of 4.40, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[5-amino-2-(difluoromethoxy)-3-fluorophenyl]-13-fluoro-N,4,8,15-tetramethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),10,12,14,16-pentaene-16-carboxamide;ethane is sourced from PubChem (CID 178163732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).