2,6-difluoro-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]benzamide

C23H18F2N6O2 — CID 21083804

About 2,6-difluoro-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]benzamide

2,6-difluoro-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]benzamide (PubChem CID 21083804) has the molecular formula C23H18F2N6O2 and a molecular weight of 448.43 g/mol. Its IUPAC name is 2,6-difluoro-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]benzamide
• PubChem CID: 21083804
• Molecular Formula: C23H18F2N6O2
• Molecular Weight: 448.43 g/mol
• Exact Mass: 448.15
• IUPAC Name: 2,6-difluoro-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]benzamide
• SMILES: CNc1nc2oc(-c3cccc(CNC(=O)c4c(F)cccc4F)c3)nc2c2c1ncn2C
• InChI: InChI=1S/C23H18F2N6O2/c1-26-20-17-19(31(2)11-28-17)18-23(30-20)33-22(29-18)13-6-3-5-12(9-13)10-27-21(32)16-14(24)7-4-8-15(16)25/h3-9,11H,10H2,1-2H3,(H,26,30)(H,27,32)
• InChIKey: YUGBZEVYCGVEHY-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 97.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.43
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]benzamide?

The IUPAC name of 2,6-difluoro-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]benzamide (CID 21083804) is 2,6-difluoro-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]benzamide.

What is the SMILES notation for 2,6-difluoro-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]benzamide?

The canonical SMILES for 2,6-difluoro-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]benzamide is CNc1nc2oc(-c3cccc(CNC(=O)c4c(F)cccc4F)c3)nc2c2c1ncn2C.

What is the InChIKey of 2,6-difluoro-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]benzamide?

The InChIKey is YUGBZEVYCGVEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N6O2/c1-26-20-17-19(31(2)11-28-17)18-23(30-20)33-22(29-18)13-6-3-5-12(9-13)10-27-21(32)16-14(24)7-4-8-15(16)25/h3-9,11H,10H2,1-2H3,(H,26,30)(H,27,32).

What are the key properties of 2,6-difluoro-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]benzamide?

2,6-difluoro-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]benzamide has a molecular weight of 448.43 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 21083804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).