[6,19-dimethoxy-18-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol

C29H27F3N2O4 — CID 131978528

About [6,19-dimethoxy-18-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol

[6,19-dimethoxy-18-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol (PubChem CID 131978528) has the molecular formula C29H27F3N2O4 and a molecular weight of 524.54 g/mol. Its IUPAC name is [6,19-dimethoxy-18-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol.

Molecular Properties

• Compound Name: [6,19-dimethoxy-18-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol
• PubChem CID: 131978528
• Molecular Formula: C29H27F3N2O4
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.19
• IUPAC Name: [6,19-dimethoxy-18-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol
• SMILES: COc1ccc2c(c1)c1c(n2CO)CN2CCc3cc(OCc4cc(F)c(F)c(F)c4)c(OC)cc3C2C1
• InChI: InChI=1S/C29H27F3N2O4/c1-36-18-3-4-24-20(10-18)21-11-25-19-12-27(37-2)28(38-14-16-7-22(30)29(32)23(31)8-16)9-17(19)5-6-33(25)13-26(21)34(24)15-35/h3-4,7-10,12,25,35H,5-6,11,13-15H2,1-2H3
• InChIKey: GLVIXAMTPJQKQT-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 56.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6,19-dimethoxy-18-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol?

The IUPAC name of [6,19-dimethoxy-18-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol (CID 131978528) is [6,19-dimethoxy-18-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol.

What is the SMILES notation for [6,19-dimethoxy-18-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol?

The canonical SMILES for [6,19-dimethoxy-18-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol is COc1ccc2c(c1)c1c(n2CO)CN2CCc3cc(OCc4cc(F)c(F)c(F)c4)c(OC)cc3C2C1.

What is the InChIKey of [6,19-dimethoxy-18-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol?

The InChIKey is GLVIXAMTPJQKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O4/c1-36-18-3-4-24-20(10-18)21-11-25-19-12-27(37-2)28(38-14-16-7-22(30)29(32)23(31)8-16)9-17(19)5-6-33(25)13-26(21)34(24)15-35/h3-4,7-10,12,25,35H,5-6,11,13-15H2,1-2H3.

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

[6,19-dimethoxy-18-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol has a molecular weight of 524.54 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6,19-dimethoxy-18-[(3,4,5-trifluorophenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaen-10-yl]methanol is sourced from PubChem (CID 131978528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).