4-[4-[5-(4-fluorophenyl)-11-methoxy-18-methylsulfanyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine

C44H44FNO3S — CID 146268198

About 4-[4-[5-(4-fluorophenyl)-11-methoxy-18-methylsulfanyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine

4-[4-[5-(4-fluorophenyl)-11-methoxy-18-methylsulfanyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine (PubChem CID 146268198) has the molecular formula C44H44FNO3S and a molecular weight of 685.90 g/mol. Its IUPAC name is 4-[4-[5-(4-fluorophenyl)-11-methoxy-18-methylsulfanyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine.

Molecular Properties

• Compound Name: 4-[4-[5-(4-fluorophenyl)-11-methoxy-18-methylsulfanyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine
• PubChem CID: 146268198
• Molecular Formula: C44H44FNO3S
• Molecular Weight: 685.90 g/mol
• Exact Mass: 685.30
• IUPAC Name: 4-[4-[5-(4-fluorophenyl)-11-methoxy-18-methylsulfanyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine
• SMILES: CCCC1(CCC)c2cc(SC)ccc2-c2c1c1c(c3ccc(OC)cc23)OC(c2ccc(F)cc2)(c2ccc(N3CCOCC3)cc2)C=C1
• InChI: InChI=1S/C44H44FNO3S/c1-5-20-43(21-6-2)39-28-34(50-4)16-18-36(39)40-38-27-33(47-3)15-17-35(38)42-37(41(40)43)19-22-44(49-42,29-7-11-31(45)12-8-29)30-9-13-32(14-10-30)46-23-25-48-26-24-46/h7-19,22,27-28H,5-6,20-21,23-26H2,1-4H3
• InChIKey: CYERGKANGBAQTE-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 30.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.90
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(4-fluorophenyl)-11-methoxy-18-methylsulfanyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine?

The IUPAC name of 4-[4-[5-(4-fluorophenyl)-11-methoxy-18-methylsulfanyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine (CID 146268198) is 4-[4-[5-(4-fluorophenyl)-11-methoxy-18-methylsulfanyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine.

What is the SMILES notation for 4-[4-[5-(4-fluorophenyl)-11-methoxy-18-methylsulfanyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine?

The canonical SMILES for 4-[4-[5-(4-fluorophenyl)-11-methoxy-18-methylsulfanyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine is CCCC1(CCC)c2cc(SC)ccc2-c2c1c1c(c3ccc(OC)cc23)OC(c2ccc(F)cc2)(c2ccc(N3CCOCC3)cc2)C=C1.

What is the InChIKey of 4-[4-[5-(4-fluorophenyl)-11-methoxy-18-methylsulfanyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine?

The InChIKey is CYERGKANGBAQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44FNO3S/c1-5-20-43(21-6-2)39-28-34(50-4)16-18-36(39)40-38-27-33(47-3)15-17-35(38)42-37(41(40)43)19-22-44(49-42,29-7-11-31(45)12-8-29)30-9-13-32(14-10-30)46-23-25-48-26-24-46/h7-19,22,27-28H,5-6,20-21,23-26H2,1-4H3.

What are the key properties of 4-[4-[5-(4-fluorophenyl)-11-methoxy-18-methylsulfanyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine?

4-[4-[5-(4-fluorophenyl)-11-methoxy-18-methylsulfanyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine has a molecular weight of 685.90 g/mol, XLogP of 10.76, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-(4-fluorophenyl)-11-methoxy-18-methylsulfanyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine is sourced from PubChem (CID 146268198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).