(9S,11S)-9-(2,4-dichlorophenyl)-4-fluoro-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C24H15Cl2FN4O — CID 136909051

About (9S,11S)-9-(2,4-dichlorophenyl)-4-fluoro-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

(9S,11S)-9-(2,4-dichlorophenyl)-4-fluoro-11-phenyl-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 136909051) has the molecular formula C24H15Cl2FN4O and a molecular weight of 465.32 g/mol. Its IUPAC name is (9S,11S)-9-(2,4-dichlorophenyl)-4-fluoro-11-phenyl-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: (9S,11S)-9-(2,4-dichlorophenyl)-4-fluoro-11-phenyl-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: 136909051
• Molecular Formula: C24H15Cl2FN4O
• Molecular Weight: 465.32 g/mol
• Exact Mass: 464.06
• IUPAC Name: (9S,11S)-9-(2,4-dichlorophenyl)-4-fluoro-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• SMILES: Fc1ccc2c(c1)C1=C([C@H](c3ccccc3)n3ncnc3N1)[C@@H](c1ccc(Cl)cc1Cl)O2
• InChI: InChI=1S/C24H15Cl2FN4O/c25-14-6-8-16(18(26)10-14)23-20-21(17-11-15(27)7-9-19(17)32-23)30-24-28-12-29-31(24)22(20)13-4-2-1-3-5-13/h1-12,22-23H,(H,28,29,30)/t22-,23+/m0/s1
• InChIKey: RJRSVCMVAQMCKK-XZOQPEGZSA-N
• XLogP: 6.28
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.32
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (9S,11S)-9-(2,4-dichlorophenyl)-4-fluoro-11-phenyl-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 (9S,11S)-9-(2,4-dichlorophenyl)-4-fluoro-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 136909051) is (9S,11S)-9-(2,4-dichlorophenyl)-4-fluoro-11-phenyl-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 (9S,11S)-9-(2,4-dichlorophenyl)-4-fluoro-11-phenyl-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 (9S,11S)-9-(2,4-dichlorophenyl)-4-fluoro-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is Fc1ccc2c(c1)C1=C([C@H](c3ccccc3)n3ncnc3N1)[C@@H](c1ccc(Cl)cc1Cl)O2.

What is the InChIKey of (9S,11S)-9-(2,4-dichlorophenyl)-4-fluoro-11-phenyl-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 RJRSVCMVAQMCKK-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H15Cl2FN4O/c25-14-6-8-16(18(26)10-14)23-20-21(17-11-15(27)7-9-19(17)32-23)30-24-28-12-29-31(24)22(20)13-4-2-1-3-5-13/h1-12,22-23H,(H,28,29,30)/t22-,23+/m0/s1.

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

(9S,11S)-9-(2,4-dichlorophenyl)-4-fluoro-11-phenyl-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 465.32 g/mol, XLogP of 6.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,11S)-9-(2,4-dichlorophenyl)-4-fluoro-11-phenyl-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 136909051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).