12-(4-fluorophenyl)-6,18-dimethoxy-19-[(3-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene

C35H33FN2O4 — CID 131978481

About 12-(4-fluorophenyl)-6,18-dimethoxy-19-[(3-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene

12-(4-fluorophenyl)-6,18-dimethoxy-19-[(3-methoxyphenyl)methoxy]-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 131978481) has the molecular formula C35H33FN2O4 and a molecular weight of 564.66 g/mol. Its IUPAC name is 12-(4-fluorophenyl)-6,18-dimethoxy-19-[(3-methoxyphenyl)methoxy]-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: 12-(4-fluorophenyl)-6,18-dimethoxy-19-[(3-methoxyphenyl)methoxy]-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: 131978481
• Molecular Formula: C35H33FN2O4
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.24
• IUPAC Name: 12-(4-fluorophenyl)-6,18-dimethoxy-19-[(3-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
• SMILES: COc1cccc(COc2cc3c(cc2OC)CCN2C3Cc3c([nH]c4ccc(OC)cc34)C2c2ccc(F)cc2)c1
• InChI: InChI=1S/C35H33FN2O4/c1-39-25-6-4-5-21(15-25)20-42-33-19-27-23(16-32(33)41-3)13-14-38-31(27)18-29-28-17-26(40-2)11-12-30(28)37-34(29)35(38)22-7-9-24(36)10-8-22/h4-12,15-17,19,31,35,37H,13-14,18,20H2,1-3H3
• InChIKey: HVZFLGFKVVVNNI-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 55.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(4-fluorophenyl)-6,18-dimethoxy-19-[(3-methoxyphenyl)methoxy]-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 12-(4-fluorophenyl)-6,18-dimethoxy-19-[(3-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene (CID 131978481) is 12-(4-fluorophenyl)-6,18-dimethoxy-19-[(3-methoxyphenyl)methoxy]-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 12-(4-fluorophenyl)-6,18-dimethoxy-19-[(3-methoxyphenyl)methoxy]-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 12-(4-fluorophenyl)-6,18-dimethoxy-19-[(3-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene is COc1cccc(COc2cc3c(cc2OC)CCN2C3Cc3c([nH]c4ccc(OC)cc34)C2c2ccc(F)cc2)c1.

What is the InChIKey of 12-(4-fluorophenyl)-6,18-dimethoxy-19-[(3-methoxyphenyl)methoxy]-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 HVZFLGFKVVVNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN2O4/c1-39-25-6-4-5-21(15-25)20-42-33-19-27-23(16-32(33)41-3)13-14-38-31(27)18-29-28-17-26(40-2)11-12-30(28)37-34(29)35(38)22-7-9-24(36)10-8-22/h4-12,15-17,19,31,35,37H,13-14,18,20H2,1-3H3.

What are the key properties of 12-(4-fluorophenyl)-6,18-dimethoxy-19-[(3-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene?

12-(4-fluorophenyl)-6,18-dimethoxy-19-[(3-methoxyphenyl)methoxy]-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 564.66 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-fluorophenyl)-6,18-dimethoxy-19-[(3-methoxyphenyl)methoxy]-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 131978481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).