3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,13-dioxa-3,4-diazatricyclo[7.4.1.05,14]tetradeca-1(14),4-diene-2,11,12-trione

C23H25FN4O5 — CID 139680172

IUPAC3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,13-dioxa-3,4-diazatricyclo[7.4.1.05,14]tetradeca-1(14),4-diene-2,11,12-trione
SMILESO=C1Oc2c3c(nn(CCCN4CCN(c5ccc(F)cc5)CC4)c2=O)CCCC3OC1=O
InChIInChI=1S/C23H25FN4O5/c24-15-5-7-16(8-6-15)27-13-11-26(12-14-27)9-2-10-28-21(29)20-19-17(25-28)3-1-4-18(19)32-22(30)23(31)33-20/h5-8,18H,1-4,9-14H2
InChIKeyKHWAMWAAWJXZOF-UHFFFAOYSA-N
MW456.47 g/mol
LogP1.43
Rot. Bonds5

About 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,13-dioxa-3,4-diazatricyclo[7.4.1.05,14]tetradeca-1(14),4-diene-2,11,12-trione

3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,13-dioxa-3,4-diazatricyclo[7.4.1.05,14]tetradeca-1(14),4-diene-2,11,12-trione (PubChem CID 139680172) has the molecular formula C23H25FN4O5 and a molecular weight of 456.47 g/mol. Its IUPAC name is 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,13-dioxa-3,4-diazatricyclo[7.4.1.05,14]tetradeca-1(14),4-diene-2,11,12-trione.

Molecular Properties

Compound Name3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,13-dioxa-3,4-diazatricyclo[7.4.1.05,14]tetradeca-1(14),4-diene-2,11,12-trione
PubChem CID139680172
Molecular FormulaC23H25FN4O5
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,13-dioxa-3,4-diazatricyclo[7.4.1.05,14]tetradeca-1(14),4-diene-2,11,12-trione
SMILESO=C1Oc2c3c(nn(CCCN4CCN(c5ccc(F)cc5)CC4)c2=O)CCCC3OC1=O
InChIInChI=1S/C23H25FN4O5/c24-15-5-7-16(8-6-15)27-13-11-26(12-14-27)9-2-10-28-21(29)20-19-17(25-28)3-1-4-18(19)32-22(30)23(31)33-20/h5-8,18H,1-4,9-14H2
InChIKeyKHWAMWAAWJXZOF-UHFFFAOYSA-N
XLogP1.43
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,13-dioxa-3,4-diazatricyclo[7.4.1.05,14]tetradeca-1(14),4-diene-2,11,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,13-dioxa-3,4-diazatricyclo[7.4.1.05,14]tetradeca-1(14),4-diene-2,11,12-trione?
The IUPAC name of 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,13-dioxa-3,4-diazatricyclo[7.4.1.05,14]tetradeca-1(14),4-diene-2,11,12-trione (CID 139680172) is 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,13-dioxa-3,4-diazatricyclo[7.4.1.05,14]tetradeca-1(14),4-diene-2,11,12-trione.
What is the SMILES notation for 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,13-dioxa-3,4-diazatricyclo[7.4.1.05,14]tetradeca-1(14),4-diene-2,11,12-trione?
The canonical SMILES for 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,13-dioxa-3,4-diazatricyclo[7.4.1.05,14]tetradeca-1(14),4-diene-2,11,12-trione is O=C1Oc2c3c(nn(CCCN4CCN(c5ccc(F)cc5)CC4)c2=O)CCCC3OC1=O.
What is the InChIKey of 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,13-dioxa-3,4-diazatricyclo[7.4.1.05,14]tetradeca-1(14),4-diene-2,11,12-trione?
The InChIKey is KHWAMWAAWJXZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O5/c24-15-5-7-16(8-6-15)27-13-11-26(12-14-27)9-2-10-28-21(29)20-19-17(25-28)3-1-4-18(19)32-22(30)23(31)33-20/h5-8,18H,1-4,9-14H2.
What are the key properties of 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,13-dioxa-3,4-diazatricyclo[7.4.1.05,14]tetradeca-1(14),4-diene-2,11,12-trione?
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,13-dioxa-3,4-diazatricyclo[7.4.1.05,14]tetradeca-1(14),4-diene-2,11,12-trione has a molecular weight of 456.47 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,13-dioxa-3,4-diazatricyclo[7.4.1.05,14]tetradeca-1(14),4-diene-2,11,12-trione is sourced from PubChem (CID 139680172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).