10-[(4-fluorophenyl)sulfanyloxymethyl]-6,18-dimethoxy-19-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene

C35H33FN2O4S — CID 145375381

About 10-[(4-fluorophenyl)sulfanyloxymethyl]-6,18-dimethoxy-19-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene

10-[(4-fluorophenyl)sulfanyloxymethyl]-6,18-dimethoxy-19-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene (PubChem CID 145375381) has the molecular formula C35H33FN2O4S and a molecular weight of 596.72 g/mol. Its IUPAC name is 10-[(4-fluorophenyl)sulfanyloxymethyl]-6,18-dimethoxy-19-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene.

Molecular Properties

• Compound Name: 10-[(4-fluorophenyl)sulfanyloxymethyl]-6,18-dimethoxy-19-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
• PubChem CID: 145375381
• Molecular Formula: C35H33FN2O4S
• Molecular Weight: 596.72 g/mol
• Exact Mass: 596.21
• IUPAC Name: 10-[(4-fluorophenyl)sulfanyloxymethyl]-6,18-dimethoxy-19-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
• SMILES: COc1ccc2c(c1)c1c(n2COSc2ccc(F)cc2)CN2CCc3cc(OC)c(OCc4ccccc4)cc3C2C1
• InChI: InChI=1S/C35H33FN2O4S/c1-39-26-10-13-31-29(17-26)30-18-32-28-19-35(41-21-23-6-4-3-5-7-23)34(40-2)16-24(28)14-15-37(32)20-33(30)38(31)22-42-43-27-11-8-25(36)9-12-27/h3-13,16-17,19,32H,14-15,18,20-22H2,1-2H3
• InChIKey: KQAOCCHVRYUIRM-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 45.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.72
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[(4-fluorophenyl)sulfanyloxymethyl]-6,18-dimethoxy-19-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene?

The IUPAC name of 10-[(4-fluorophenyl)sulfanyloxymethyl]-6,18-dimethoxy-19-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene (CID 145375381) is 10-[(4-fluorophenyl)sulfanyloxymethyl]-6,18-dimethoxy-19-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene.

What is the SMILES notation for 10-[(4-fluorophenyl)sulfanyloxymethyl]-6,18-dimethoxy-19-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene?

The canonical SMILES for 10-[(4-fluorophenyl)sulfanyloxymethyl]-6,18-dimethoxy-19-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene is COc1ccc2c(c1)c1c(n2COSc2ccc(F)cc2)CN2CCc3cc(OC)c(OCc4ccccc4)cc3C2C1.

What is the InChIKey of 10-[(4-fluorophenyl)sulfanyloxymethyl]-6,18-dimethoxy-19-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene?

The InChIKey is KQAOCCHVRYUIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN2O4S/c1-39-26-10-13-31-29(17-26)30-18-32-28-19-35(41-21-23-6-4-3-5-7-23)34(40-2)16-24(28)14-15-37(32)20-33(30)38(31)22-42-43-27-11-8-25(36)9-12-27/h3-13,16-17,19,32H,14-15,18,20-22H2,1-2H3.

What are the key properties of 10-[(4-fluorophenyl)sulfanyloxymethyl]-6,18-dimethoxy-19-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene?

10-[(4-fluorophenyl)sulfanyloxymethyl]-6,18-dimethoxy-19-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene has a molecular weight of 596.72 g/mol, XLogP of 7.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(4-fluorophenyl)sulfanyloxymethyl]-6,18-dimethoxy-19-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene is sourced from PubChem (CID 145375381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).