4-[21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine

C41H38FNO5 — CID 68872302

About 4-[21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine

4-[21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine (PubChem CID 68872302) has the molecular formula C41H38FNO5 and a molecular weight of 643.76 g/mol. Its IUPAC name is 4-[21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine.

Molecular Properties

• Compound Name: 4-[21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine
• PubChem CID: 68872302
• Molecular Formula: C41H38FNO5
• Molecular Weight: 643.76 g/mol
• Exact Mass: 643.27
• IUPAC Name: 4-[21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine
• SMILES: CCC1(OC)c2ccccc2-c2c1c1c(c3cc(OC)c(N4CCOCC4)cc23)OC(c2ccc(F)cc2)(c2ccc(OC)cc2)C=C1
• InChI: InChI=1S/C41H38FNO5/c1-5-40(46-4)34-9-7-6-8-30(34)37-32-24-35(43-20-22-47-23-21-43)36(45-3)25-33(32)39-31(38(37)40)18-19-41(48-39,26-10-14-28(42)15-11-26)27-12-16-29(44-2)17-13-27/h6-19,24-25H,5,20-23H2,1-4H3
• InChIKey: BWAJKICRJGUTIQ-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 49.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.76
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine?

The IUPAC name of 4-[21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine (CID 68872302) is 4-[21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine.

What is the SMILES notation for 4-[21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine?

The canonical SMILES for 4-[21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine is CCC1(OC)c2ccccc2-c2c1c1c(c3cc(OC)c(N4CCOCC4)cc23)OC(c2ccc(F)cc2)(c2ccc(OC)cc2)C=C1.

What is the InChIKey of 4-[21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine?

The InChIKey is BWAJKICRJGUTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38FNO5/c1-5-40(46-4)34-9-7-6-8-30(34)37-32-24-35(43-20-22-47-23-21-43)36(45-3)25-33(32)39-31(38(37)40)18-19-41(48-39,26-10-14-28(42)15-11-26)27-12-16-29(44-2)17-13-27/h6-19,24-25H,5,20-23H2,1-4H3.

What are the key properties of 4-[21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine?

4-[21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine has a molecular weight of 643.76 g/mol, XLogP of 8.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine is sourced from PubChem (CID 68872302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).