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

C27H23FN4O4 — CID 2145956

About (9S,11S)-11-(4-fluorophenyl)-9-(2,3,4-trimethoxyphenyl)-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)-11-(4-fluorophenyl)-9-(2,3,4-trimethoxyphenyl)-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 2145956) has the molecular formula C27H23FN4O4 and a molecular weight of 486.50 g/mol. Its IUPAC name is (9S,11S)-11-(4-fluorophenyl)-9-(2,3,4-trimethoxyphenyl)-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)-11-(4-fluorophenyl)-9-(2,3,4-trimethoxyphenyl)-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: 2145956
• Molecular Formula: C27H23FN4O4
• Molecular Weight: 486.50 g/mol
• Exact Mass: 486.17
• IUPAC Name: (9S,11S)-11-(4-fluorophenyl)-9-(2,3,4-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• SMILES: COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(F)cc2)n2ncnc2N3)c(OC)c1OC
• InChI: InChI=1S/C27H23FN4O4/c1-33-20-13-12-18(25(34-2)26(20)35-3)24-21-22(17-6-4-5-7-19(17)36-24)31-27-29-14-30-32(27)23(21)15-8-10-16(28)11-9-15/h4-14,23-24H,1-3H3,(H,29,30,31)/t23-,24+/m0/s1
• InChIKey: XUKVYBLFZXKJAH-BJKOFHAPSA-N
• XLogP: 5.00
• TPSA: 79.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.50
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (9S,11S)-11-(4-fluorophenyl)-9-(2,3,4-trimethoxyphenyl)-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)-11-(4-fluorophenyl)-9-(2,3,4-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 2145956) is (9S,11S)-11-(4-fluorophenyl)-9-(2,3,4-trimethoxyphenyl)-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)-11-(4-fluorophenyl)-9-(2,3,4-trimethoxyphenyl)-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)-11-(4-fluorophenyl)-9-(2,3,4-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(F)cc2)n2ncnc2N3)c(OC)c1OC.

What is the InChIKey of (9S,11S)-11-(4-fluorophenyl)-9-(2,3,4-trimethoxyphenyl)-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 XUKVYBLFZXKJAH-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H23FN4O4/c1-33-20-13-12-18(25(34-2)26(20)35-3)24-21-22(17-6-4-5-7-19(17)36-24)31-27-29-14-30-32(27)23(21)15-8-10-16(28)11-9-15/h4-14,23-24H,1-3H3,(H,29,30,31)/t23-,24+/m0/s1.

What are the key properties of (9S,11S)-11-(4-fluorophenyl)-9-(2,3,4-trimethoxyphenyl)-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)-11-(4-fluorophenyl)-9-(2,3,4-trimethoxyphenyl)-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 486.50 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,11S)-11-(4-fluorophenyl)-9-(2,3,4-trimethoxyphenyl)-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 2145956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).