(9R,11R)-4-chloro-9-(3-fluorophenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C22H14ClFN4OS — CID 136722976

About (9R,11R)-4-chloro-9-(3-fluorophenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

(9R,11R)-4-chloro-9-(3-fluorophenyl)-11-thiophen-2-yl-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 136722976) has the molecular formula C22H14ClFN4OS and a molecular weight of 436.90 g/mol. Its IUPAC name is (9R,11R)-4-chloro-9-(3-fluorophenyl)-11-thiophen-2-yl-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,11R)-4-chloro-9-(3-fluorophenyl)-11-thiophen-2-yl-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: 136722976
• Molecular Formula: C22H14ClFN4OS
• Molecular Weight: 436.90 g/mol
• Exact Mass: 436.06
• IUPAC Name: (9R,11R)-4-chloro-9-(3-fluorophenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• SMILES: Fc1cccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)n2ncnc2N3)c1
• InChI: InChI=1S/C22H14ClFN4OS/c23-13-6-7-16-15(10-13)19-18(21(29-16)12-3-1-4-14(24)9-12)20(17-5-2-8-30-17)28-22(27-19)25-11-26-28/h1-11,20-21H,(H,25,26,27)/t20-,21+/m0/s1
• InChIKey: DULQRBLQAKSTLV-LEWJYISDSA-N
• XLogP: 5.69
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.90
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9R,11R)-4-chloro-9-(3-fluorophenyl)-11-thiophen-2-yl-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,11R)-4-chloro-9-(3-fluorophenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 136722976) is (9R,11R)-4-chloro-9-(3-fluorophenyl)-11-thiophen-2-yl-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,11R)-4-chloro-9-(3-fluorophenyl)-11-thiophen-2-yl-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,11R)-4-chloro-9-(3-fluorophenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is Fc1cccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)n2ncnc2N3)c1.

What is the InChIKey of (9R,11R)-4-chloro-9-(3-fluorophenyl)-11-thiophen-2-yl-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 DULQRBLQAKSTLV-LEWJYISDSA-N. The full InChI is InChI=1S/C22H14ClFN4OS/c23-13-6-7-16-15(10-13)19-18(21(29-16)12-3-1-4-14(24)9-12)20(17-5-2-8-30-17)28-22(27-19)25-11-26-28/h1-11,20-21H,(H,25,26,27)/t20-,21+/m0/s1.

What are the key properties of (9R,11R)-4-chloro-9-(3-fluorophenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

(9R,11R)-4-chloro-9-(3-fluorophenyl)-11-thiophen-2-yl-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 436.90 g/mol, XLogP of 5.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,11R)-4-chloro-9-(3-fluorophenyl)-11-thiophen-2-yl-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 136722976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).