(9R)-9,17-bis(4-fluorophenyl)-12,14-dimethyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

C27H19F2N3O3 — CID 51681894

About (9R)-9,17-bis(4-fluorophenyl)-12,14-dimethyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

(9R)-9,17-bis(4-fluorophenyl)-12,14-dimethyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (PubChem CID 51681894) has the molecular formula C27H19F2N3O3 and a molecular weight of 471.46 g/mol. Its IUPAC name is (9R)-9,17-bis(4-fluorophenyl)-12,14-dimethyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

Molecular Properties

• Compound Name: (9R)-9,17-bis(4-fluorophenyl)-12,14-dimethyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
• PubChem CID: 51681894
• Molecular Formula: C27H19F2N3O3
• Molecular Weight: 471.46 g/mol
• Exact Mass: 471.14
• IUPAC Name: (9R)-9,17-bis(4-fluorophenyl)-12,14-dimethyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
• SMILES: Cn1c(=O)c2c(-c3ccc(F)cc3)n3c(c2n(C)c1=O)[C@@H](c1ccc(F)cc1)Oc1ccccc1-3
• InChI: InChI=1S/C27H19F2N3O3/c1-30-23-21(26(33)31(2)27(30)34)22(15-7-11-17(28)12-8-15)32-19-5-3-4-6-20(19)35-25(24(23)32)16-9-13-18(29)14-10-16/h3-14,25H,1-2H3/t25-/m1/s1
• InChIKey: ZWYZAWWROMMEGN-RUZDIDTESA-N
• XLogP: 4.45
• TPSA: 58.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.46
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (9R)-9,17-bis(4-fluorophenyl)-12,14-dimethyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 51681894) is (9R)-9,17-bis(4-fluorophenyl)-12,14-dimethyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

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

The canonical SMILES for (9R)-9,17-bis(4-fluorophenyl)-12,14-dimethyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is Cn1c(=O)c2c(-c3ccc(F)cc3)n3c(c2n(C)c1=O)[C@@H](c1ccc(F)cc1)Oc1ccccc1-3.

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

The InChIKey is ZWYZAWWROMMEGN-RUZDIDTESA-N. The full InChI is InChI=1S/C27H19F2N3O3/c1-30-23-21(26(33)31(2)27(30)34)22(15-7-11-17(28)12-8-15)32-19-5-3-4-6-20(19)35-25(24(23)32)16-9-13-18(29)14-10-16/h3-14,25H,1-2H3/t25-/m1/s1.

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

(9R)-9,17-bis(4-fluorophenyl)-12,14-dimethyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione has a molecular weight of 471.46 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-9,17-bis(4-fluorophenyl)-12,14-dimethyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is sourced from PubChem (CID 51681894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).