12-(4-fluorophenyl)-18-methoxy-19-[(4-pyrazol-1-ylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene

C36H31FN4O2 — CID 131978589

IUPAC12-(4-fluorophenyl)-18-methoxy-19-[(4-pyrazol-1-ylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene
SMILESCOc1cc2c(cc1OCc1ccc(-n3cccn3)cc1)C1Cc3c([nH]c4ccccc34)C(c3ccc(F)cc3)N1CC2
InChIInChI=1S/C36H31FN4O2/c1-42-33-19-25-15-18-40-32(29(25)21-34(33)43-22-23-7-13-27(14-8-23)41-17-4-16-38-41)20-30-28-5-2-3-6-31(28)39-35(30)36(40)24-9-11-26(37)12-10-24/h2-14,16-17,19,21,32,36,39H,15,18,20,22H2,1H3
InChIKeyRLELFLNSWJLYEH-UHFFFAOYSA-N
MW570.67 g/mol
LogP7.33
Rot. Bonds6

About 12-(4-fluorophenyl)-18-methoxy-19-[(4-pyrazol-1-ylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene

12-(4-fluorophenyl)-18-methoxy-19-[(4-pyrazol-1-ylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene (PubChem CID 131978589) has the molecular formula C36H31FN4O2 and a molecular weight of 570.67 g/mol. Its IUPAC name is 12-(4-fluorophenyl)-18-methoxy-19-[(4-pyrazol-1-ylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene.

Molecular Properties

Compound Name12-(4-fluorophenyl)-18-methoxy-19-[(4-pyrazol-1-ylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene
PubChem CID131978589
Molecular FormulaC36H31FN4O2
Molecular Weight570.67 g/mol
Exact Mass570.24
IUPAC Name12-(4-fluorophenyl)-18-methoxy-19-[(4-pyrazol-1-ylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene
SMILESCOc1cc2c(cc1OCc1ccc(-n3cccn3)cc1)C1Cc3c([nH]c4ccccc34)C(c3ccc(F)cc3)N1CC2
InChIInChI=1S/C36H31FN4O2/c1-42-33-19-25-15-18-40-32(29(25)21-34(33)43-22-23-7-13-27(14-8-23)41-17-4-16-38-41)20-30-28-5-2-3-6-31(28)39-35(30)36(40)24-9-11-26(37)12-10-24/h2-14,16-17,19,21,32,36,39H,15,18,20,22H2,1H3
InChIKeyRLELFLNSWJLYEH-UHFFFAOYSA-N
XLogP7.33
TPSA55.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12-(4-fluorophenyl)-18-methoxy-19-[(4-pyrazol-1-ylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4-fluorophenyl)-18-methoxy-19-[(4-pyrazol-1-ylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene?
The IUPAC name of 12-(4-fluorophenyl)-18-methoxy-19-[(4-pyrazol-1-ylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene (CID 131978589) is 12-(4-fluorophenyl)-18-methoxy-19-[(4-pyrazol-1-ylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene.
What is the SMILES notation for 12-(4-fluorophenyl)-18-methoxy-19-[(4-pyrazol-1-ylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene?
The canonical SMILES for 12-(4-fluorophenyl)-18-methoxy-19-[(4-pyrazol-1-ylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene is COc1cc2c(cc1OCc1ccc(-n3cccn3)cc1)C1Cc3c([nH]c4ccccc34)C(c3ccc(F)cc3)N1CC2.
What is the InChIKey of 12-(4-fluorophenyl)-18-methoxy-19-[(4-pyrazol-1-ylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene?
The InChIKey is RLELFLNSWJLYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN4O2/c1-42-33-19-25-15-18-40-32(29(25)21-34(33)43-22-23-7-13-27(14-8-23)41-17-4-16-38-41)20-30-28-5-2-3-6-31(28)39-35(30)36(40)24-9-11-26(37)12-10-24/h2-14,16-17,19,21,32,36,39H,15,18,20,22H2,1H3.
What are the key properties of 12-(4-fluorophenyl)-18-methoxy-19-[(4-pyrazol-1-ylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene?
12-(4-fluorophenyl)-18-methoxy-19-[(4-pyrazol-1-ylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene has a molecular weight of 570.67 g/mol, XLogP of 7.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-fluorophenyl)-18-methoxy-19-[(4-pyrazol-1-ylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene is sourced from PubChem (CID 131978589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).