12-(4-fluorophenyl)-19-methoxy-18-[(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 131978816

IUPAC12-(4-fluorophenyl)-19-methoxy-18-[(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)CCN1C2Cc2c([nH]c3ccccc23)C1c1ccc(F)cc1
InChIInChI=1S/C36H31FN4O2/c1-42-33-21-29-25(19-34(33)43-22-23-7-13-27(14-8-23)41-17-4-16-38-41)15-18-40-32(29)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
InChIKeyMISQTSAEXRDEMO-UHFFFAOYSA-N
MW570.67 g/mol
LogP7.33
Rot. Bonds6

About 12-(4-fluorophenyl)-19-methoxy-18-[(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)-19-methoxy-18-[(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 131978816) has the molecular formula C36H31FN4O2 and a molecular weight of 570.67 g/mol. Its IUPAC name is 12-(4-fluorophenyl)-19-methoxy-18-[(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)-19-methoxy-18-[(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 CID131978816
Molecular FormulaC36H31FN4O2
Molecular Weight570.67 g/mol
Exact Mass570.24
IUPAC Name12-(4-fluorophenyl)-19-methoxy-18-[(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)CCN1C2Cc2c([nH]c3ccccc23)C1c1ccc(F)cc1
InChIInChI=1S/C36H31FN4O2/c1-42-33-21-29-25(19-34(33)43-22-23-7-13-27(14-8-23)41-17-4-16-38-41)15-18-40-32(29)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
InChIKeyMISQTSAEXRDEMO-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'}

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Frequently Asked Questions

What is the IUPAC name of 12-(4-fluorophenyl)-19-methoxy-18-[(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)-19-methoxy-18-[(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 131978816) is 12-(4-fluorophenyl)-19-methoxy-18-[(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)-19-methoxy-18-[(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)-19-methoxy-18-[(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)CCN1C2Cc2c([nH]c3ccccc23)C1c1ccc(F)cc1.
What is the InChIKey of 12-(4-fluorophenyl)-19-methoxy-18-[(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 MISQTSAEXRDEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN4O2/c1-42-33-21-29-25(19-34(33)43-22-23-7-13-27(14-8-23)41-17-4-16-38-41)15-18-40-32(29)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)-19-methoxy-18-[(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)-19-methoxy-18-[(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)-19-methoxy-18-[(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 131978816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).