11-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

C31H30FN3O2 — CID 165413186

IUPAC11-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
SMILESO=C1c2ccccc2-c2nccc3cc(OCCCCCN4CCN(c5ccccc5F)CC4)cc1c23
InChIInChI=1S/C31H30FN3O2/c32-27-10-4-5-11-28(27)35-17-15-34(16-18-35)14-6-1-7-19-37-23-20-22-12-13-33-30-24-8-2-3-9-25(24)31(36)26(21-23)29(22)30/h2-5,8-13,20-21H,1,6-7,14-19H2
InChIKeyQMLRYAOQDOORLC-UHFFFAOYSA-N
MW495.60 g/mol
LogP5.96
Rot. Bonds8

About 11-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

11-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one (PubChem CID 165413186) has the molecular formula C31H30FN3O2 and a molecular weight of 495.60 g/mol. Its IUPAC name is 11-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one.

Molecular Properties

Compound Name11-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
PubChem CID165413186
Molecular FormulaC31H30FN3O2
Molecular Weight495.60 g/mol
Exact Mass495.23
IUPAC Name11-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
SMILESO=C1c2ccccc2-c2nccc3cc(OCCCCCN4CCN(c5ccccc5F)CC4)cc1c23
InChIInChI=1S/C31H30FN3O2/c32-27-10-4-5-11-28(27)35-17-15-34(16-18-35)14-6-1-7-19-37-23-20-22-12-13-33-30-24-8-2-3-9-25(24)31(36)26(21-23)29(22)30/h2-5,8-13,20-21H,1,6-7,14-19H2
InChIKeyQMLRYAOQDOORLC-UHFFFAOYSA-N
XLogP5.96
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one with MolForge

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11-[4-(4-Phenylpiperazin-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168272967

Frequently Asked Questions

What is the IUPAC name of 11-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one?
The IUPAC name of 11-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one (CID 165413186) is 11-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one.
What is the SMILES notation for 11-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one?
The canonical SMILES for 11-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one is O=C1c2ccccc2-c2nccc3cc(OCCCCCN4CCN(c5ccccc5F)CC4)cc1c23.
What is the InChIKey of 11-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one?
The InChIKey is QMLRYAOQDOORLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O2/c32-27-10-4-5-11-28(27)35-17-15-34(16-18-35)14-6-1-7-19-37-23-20-22-12-13-33-30-24-8-2-3-9-25(24)31(36)26(21-23)29(22)30/h2-5,8-13,20-21H,1,6-7,14-19H2.
What are the key properties of 11-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one?
11-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one has a molecular weight of 495.60 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[5-[4-(2-fluorophenyl)piperazin-1-yl]pentoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one is sourced from PubChem (CID 165413186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).