19-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione

C47H40FN3O3 — CID 73356872

IUPAC19-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione
SMILESO=C1C2C(C(=O)N1CCCCN1CCN(c3ccccc3F)CC1)C1(c3ccccc3)C(=O)C2(c2ccccc2)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C47H40FN3O3/c48-37-23-11-12-24-38(37)50-29-27-49(28-30-50)25-13-14-26-51-43(52)41-42(44(51)53)47(32-17-5-2-6-18-32)40-36-22-10-8-20-34(36)33-19-7-9-21-35(33)39(40)46(41,45(47)54)31-15-3-1-4-16-31/h1-12,15-24,41-42H,13-14,25-30H2
InChIKeyFIKRIUCAGHACBV-UHFFFAOYSA-N
MW713.85 g/mol
LogP7.50
Rot. Bonds8

About 19-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione

19-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione (PubChem CID 73356872) has the molecular formula C47H40FN3O3 and a molecular weight of 713.85 g/mol. Its IUPAC name is 19-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione.

Molecular Properties

Compound Name19-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione
PubChem CID73356872
Molecular FormulaC47H40FN3O3
Molecular Weight713.85 g/mol
Exact Mass713.31
IUPAC Name19-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione
SMILESO=C1C2C(C(=O)N1CCCCN1CCN(c3ccccc3F)CC1)C1(c3ccccc3)C(=O)C2(c2ccccc2)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C47H40FN3O3/c48-37-23-11-12-24-38(37)50-29-27-49(28-30-50)25-13-14-26-51-43(52)41-42(44(51)53)47(32-17-5-2-6-18-32)40-36-22-10-8-20-34(36)33-19-7-9-21-35(33)39(40)46(41,45(47)54)31-15-3-1-4-16-31/h1-12,15-24,41-42H,13-14,25-30H2
InChIKeyFIKRIUCAGHACBV-UHFFFAOYSA-N
XLogP7.50
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.85
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 19-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 19-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione?
The IUPAC name of 19-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione (CID 73356872) is 19-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione.
What is the SMILES notation for 19-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione?
The canonical SMILES for 19-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione is O=C1C2C(C(=O)N1CCCCN1CCN(c3ccccc3F)CC1)C1(c3ccccc3)C(=O)C2(c2ccccc2)c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 19-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione?
The InChIKey is FIKRIUCAGHACBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40FN3O3/c48-37-23-11-12-24-38(37)50-29-27-49(28-30-50)25-13-14-26-51-43(52)41-42(44(51)53)47(32-17-5-2-6-18-32)40-36-22-10-8-20-34(36)33-19-7-9-21-35(33)39(40)46(41,45(47)54)31-15-3-1-4-16-31/h1-12,15-24,41-42H,13-14,25-30H2.
What are the key properties of 19-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione?
19-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione has a molecular weight of 713.85 g/mol, XLogP of 7.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione is sourced from PubChem (CID 73356872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).