(9R,11S)-9-(4-chlorophenyl)-11-(4-fluorophenyl)-4-methoxy-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C25H18ClFN4O2 — CID 136722997

About (9R,11S)-9-(4-chlorophenyl)-11-(4-fluorophenyl)-4-methoxy-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

(9R,11S)-9-(4-chlorophenyl)-11-(4-fluorophenyl)-4-methoxy-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 136722997) has the molecular formula C25H18ClFN4O2 and a molecular weight of 460.90 g/mol. Its IUPAC name is (9R,11S)-9-(4-chlorophenyl)-11-(4-fluorophenyl)-4-methoxy-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

• Compound Name: (9R,11S)-9-(4-chlorophenyl)-11-(4-fluorophenyl)-4-methoxy-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• PubChem CID: 136722997
• Molecular Formula: C25H18ClFN4O2
• Molecular Weight: 460.90 g/mol
• Exact Mass: 460.11
• IUPAC Name: (9R,11S)-9-(4-chlorophenyl)-11-(4-fluorophenyl)-4-methoxy-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• SMILES: COc1ccc2c(c1)C1=C([C@H](c3ccc(F)cc3)n3ncnc3N1)[C@@H](c1ccc(Cl)cc1)O2
• InChI: InChI=1S/C25H18ClFN4O2/c1-32-18-10-11-20-19(12-18)22-21(24(33-20)15-2-6-16(26)7-3-15)23(14-4-8-17(27)9-5-14)31-25(30-22)28-13-29-31/h2-13,23-24H,1H3,(H,28,29,30)/t23-,24+/m0/s1
• InChIKey: NBAYWSXBWUEQIL-BJKOFHAPSA-N
• XLogP: 5.64
• TPSA: 61.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.90
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9R,11S)-9-(4-chlorophenyl)-11-(4-fluorophenyl)-4-methoxy-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The IUPAC name of (9R,11S)-9-(4-chlorophenyl)-11-(4-fluorophenyl)-4-methoxy-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 136722997) is (9R,11S)-9-(4-chlorophenyl)-11-(4-fluorophenyl)-4-methoxy-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

What is the SMILES notation for (9R,11S)-9-(4-chlorophenyl)-11-(4-fluorophenyl)-4-methoxy-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The canonical SMILES for (9R,11S)-9-(4-chlorophenyl)-11-(4-fluorophenyl)-4-methoxy-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is COc1ccc2c(c1)C1=C([C@H](c3ccc(F)cc3)n3ncnc3N1)[C@@H](c1ccc(Cl)cc1)O2.

What is the InChIKey of (9R,11S)-9-(4-chlorophenyl)-11-(4-fluorophenyl)-4-methoxy-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The InChIKey is NBAYWSXBWUEQIL-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H18ClFN4O2/c1-32-18-10-11-20-19(12-18)22-21(24(33-20)15-2-6-16(26)7-3-15)23(14-4-8-17(27)9-5-14)31-25(30-22)28-13-29-31/h2-13,23-24H,1H3,(H,28,29,30)/t23-,24+/m0/s1.

What are the key properties of (9R,11S)-9-(4-chlorophenyl)-11-(4-fluorophenyl)-4-methoxy-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

(9R,11S)-9-(4-chlorophenyl)-11-(4-fluorophenyl)-4-methoxy-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 460.90 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,11S)-9-(4-chlorophenyl)-11-(4-fluorophenyl)-4-methoxy-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 136722997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).