12-(4-fluorophenyl)-6,18-dimethoxy-19-[(4-pyrazol-1-ylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene

C37H33FN4O3 — CID 131978595

IUPAC12-(4-fluorophenyl)-6,18-dimethoxy-19-[(4-pyrazol-1-ylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
SMILESCOc1ccc2[nH]c3c(c2c1)CC1c2cc(OCc4ccc(-n5cccn5)cc4)c(OC)cc2CCN1C3c1ccc(F)cc1
InChIInChI=1S/C37H33FN4O3/c1-43-28-12-13-32-30(19-28)31-20-33-29-21-35(45-22-23-4-10-27(11-5-23)42-16-3-15-39-42)34(44-2)18-25(29)14-17-41(33)37(36(31)40-32)24-6-8-26(38)9-7-24/h3-13,15-16,18-19,21,33,37,40H,14,17,20,22H2,1-2H3
InChIKeyNXTYEOKDILYHIK-UHFFFAOYSA-N
MW600.69 g/mol
LogP7.33
Rot. Bonds7

About 12-(4-fluorophenyl)-6,18-dimethoxy-19-[(4-pyrazol-1-ylphenyl)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-[(4-pyrazol-1-ylphenyl)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 131978595) has the molecular formula C37H33FN4O3 and a molecular weight of 600.69 g/mol. Its IUPAC name is 12-(4-fluorophenyl)-6,18-dimethoxy-19-[(4-pyrazol-1-ylphenyl)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 Name12-(4-fluorophenyl)-6,18-dimethoxy-19-[(4-pyrazol-1-ylphenyl)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 CID131978595
Molecular FormulaC37H33FN4O3
Molecular Weight600.69 g/mol
Exact Mass600.25
IUPAC Name12-(4-fluorophenyl)-6,18-dimethoxy-19-[(4-pyrazol-1-ylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
SMILESCOc1ccc2[nH]c3c(c2c1)CC1c2cc(OCc4ccc(-n5cccn5)cc4)c(OC)cc2CCN1C3c1ccc(F)cc1
InChIInChI=1S/C37H33FN4O3/c1-43-28-12-13-32-30(19-28)31-20-33-29-21-35(45-22-23-4-10-27(11-5-23)42-16-3-15-39-42)34(44-2)18-25(29)14-17-41(33)37(36(31)40-32)24-6-8-26(38)9-7-24/h3-13,15-16,18-19,21,33,37,40H,14,17,20,22H2,1-2H3
InChIKeyNXTYEOKDILYHIK-UHFFFAOYSA-N
XLogP7.33
TPSA64.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.69
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 12-(4-fluorophenyl)-6,18-dimethoxy-19-[(4-pyrazol-1-ylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4-fluorophenyl)-6,18-dimethoxy-19-[(4-pyrazol-1-ylphenyl)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-[(4-pyrazol-1-ylphenyl)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 131978595) is 12-(4-fluorophenyl)-6,18-dimethoxy-19-[(4-pyrazol-1-ylphenyl)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-[(4-pyrazol-1-ylphenyl)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-[(4-pyrazol-1-ylphenyl)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 COc1ccc2[nH]c3c(c2c1)CC1c2cc(OCc4ccc(-n5cccn5)cc4)c(OC)cc2CCN1C3c1ccc(F)cc1.
What is the InChIKey of 12-(4-fluorophenyl)-6,18-dimethoxy-19-[(4-pyrazol-1-ylphenyl)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 NXTYEOKDILYHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33FN4O3/c1-43-28-12-13-32-30(19-28)31-20-33-29-21-35(45-22-23-4-10-27(11-5-23)42-16-3-15-39-42)34(44-2)18-25(29)14-17-41(33)37(36(31)40-32)24-6-8-26(38)9-7-24/h3-13,15-16,18-19,21,33,37,40H,14,17,20,22H2,1-2H3.
What are the key properties of 12-(4-fluorophenyl)-6,18-dimethoxy-19-[(4-pyrazol-1-ylphenyl)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-[(4-pyrazol-1-ylphenyl)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 600.69 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-fluorophenyl)-6,18-dimethoxy-19-[(4-pyrazol-1-ylphenyl)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 131978595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).