(9R)-9-(2,3-difluorophenyl)-17-(4-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

C28H22F2N4O3 — CID 92703343

About (9R)-9-(2,3-difluorophenyl)-17-(4-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

(9R)-9-(2,3-difluorophenyl)-17-(4-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (PubChem CID 92703343) has the molecular formula C28H22F2N4O3 and a molecular weight of 500.51 g/mol. Its IUPAC name is (9R)-9-(2,3-difluorophenyl)-17-(4-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

Molecular Properties

• Compound Name: (9R)-9-(2,3-difluorophenyl)-17-(4-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
• PubChem CID: 92703343
• Molecular Formula: C28H22F2N4O3
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.17
• IUPAC Name: (9R)-9-(2,3-difluorophenyl)-17-(4-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
• SMILES: COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2N[C@@H]3c2cccc(F)c2F)cc1
• InChI: InChI=1S/C28H22F2N4O3/c1-32-25-21(27(35)33(2)28(32)36)24(15-11-13-16(37-3)14-12-15)34-20-10-5-4-9-19(20)31-23(26(25)34)17-7-6-8-18(29)22(17)30/h4-14,23,31H,1-3H3/t23-/m1/s1
• InChIKey: NZABROSCMOFOMU-HSZRJFAPSA-N
• XLogP: 4.50
• TPSA: 70.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(2,3-difluorophenyl)-17-(4-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?

The IUPAC name of (9R)-9-(2,3-difluorophenyl)-17-(4-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 92703343) is (9R)-9-(2,3-difluorophenyl)-17-(4-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

What is the SMILES notation for (9R)-9-(2,3-difluorophenyl)-17-(4-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?

The canonical SMILES for (9R)-9-(2,3-difluorophenyl)-17-(4-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2N[C@@H]3c2cccc(F)c2F)cc1.

What is the InChIKey of (9R)-9-(2,3-difluorophenyl)-17-(4-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?

The InChIKey is NZABROSCMOFOMU-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H22F2N4O3/c1-32-25-21(27(35)33(2)28(32)36)24(15-11-13-16(37-3)14-12-15)34-20-10-5-4-9-19(20)31-23(26(25)34)17-7-6-8-18(29)22(17)30/h4-14,23,31H,1-3H3/t23-/m1/s1.

What are the key properties of (9R)-9-(2,3-difluorophenyl)-17-(4-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?

(9R)-9-(2,3-difluorophenyl)-17-(4-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione has a molecular weight of 500.51 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-9-(2,3-difluorophenyl)-17-(4-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is sourced from PubChem (CID 92703343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).