11-[4-[4-(2-fluorophenyl)piperazin-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

C30H28FN3O2 — CID 165413027

IUPAC11-[4-[4-(2-fluorophenyl)piperazin-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
SMILESO=C1c2ccccc2-c2nccc3cc(OCCCCN4CCN(c5ccccc5F)CC4)cc1c23
InChIInChI=1S/C30H28FN3O2/c31-26-9-3-4-10-27(26)34-16-14-33(15-17-34)13-5-6-18-36-22-19-21-11-12-32-29-23-7-1-2-8-24(23)30(35)25(20-22)28(21)29/h1-4,7-12,19-20H,5-6,13-18H2
InChIKeyGWRCLKVKZRBZJA-UHFFFAOYSA-N
MW481.57 g/mol
LogP5.57
Rot. Bonds7

About 11-[4-[4-(2-fluorophenyl)piperazin-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

11-[4-[4-(2-fluorophenyl)piperazin-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 (PubChem CID 165413027) has the molecular formula C30H28FN3O2 and a molecular weight of 481.57 g/mol. Its IUPAC name is 11-[4-[4-(2-fluorophenyl)piperazin-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.

Molecular Properties

Compound Name11-[4-[4-(2-fluorophenyl)piperazin-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
PubChem CID165413027
Molecular FormulaC30H28FN3O2
Molecular Weight481.57 g/mol
Exact Mass481.22
IUPAC Name11-[4-[4-(2-fluorophenyl)piperazin-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
SMILESO=C1c2ccccc2-c2nccc3cc(OCCCCN4CCN(c5ccccc5F)CC4)cc1c23
InChIInChI=1S/C30H28FN3O2/c31-26-9-3-4-10-27(26)34-16-14-33(15-17-34)13-5-6-18-36-22-19-21-11-12-32-29-23-7-1-2-8-24(23)30(35)25(20-22)28(21)29/h1-4,7-12,19-20H,5-6,13-18H2
InChIKeyGWRCLKVKZRBZJA-UHFFFAOYSA-N
XLogP5.57
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-[4-[4-(2-fluorophenyl)piperazin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[4-[4-(2-fluorophenyl)piperazin-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?
The IUPAC name of 11-[4-[4-(2-fluorophenyl)piperazin-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 165413027) is 11-[4-[4-(2-fluorophenyl)piperazin-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.
What is the SMILES notation for 11-[4-[4-(2-fluorophenyl)piperazin-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?
The canonical SMILES for 11-[4-[4-(2-fluorophenyl)piperazin-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 is O=C1c2ccccc2-c2nccc3cc(OCCCCN4CCN(c5ccccc5F)CC4)cc1c23.
What is the InChIKey of 11-[4-[4-(2-fluorophenyl)piperazin-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?
The InChIKey is GWRCLKVKZRBZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O2/c31-26-9-3-4-10-27(26)34-16-14-33(15-17-34)13-5-6-18-36-22-19-21-11-12-32-29-23-7-1-2-8-24(23)30(35)25(20-22)28(21)29/h1-4,7-12,19-20H,5-6,13-18H2.
What are the key properties of 11-[4-[4-(2-fluorophenyl)piperazin-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?
11-[4-[4-(2-fluorophenyl)piperazin-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 has a molecular weight of 481.57 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[4-(2-fluorophenyl)piperazin-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 is sourced from PubChem (CID 165413027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).