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

C22H23FN4O5 — CID 139680073

IUPAC3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-10,13-dioxa-3,4-diazatricyclo[7.4.1.05,14]tetradeca-1(14),4-diene-2,11,12-trione
SMILESO=C1Oc2c3c(nn(CCN4CCN(c5ccc(F)cc5)CC4)c2=O)CCCC3OC1=O
InChIInChI=1S/C22H23FN4O5/c23-14-4-6-15(7-5-14)26-11-8-25(9-12-26)10-13-27-20(28)19-18-16(24-27)2-1-3-17(18)31-21(29)22(30)32-19/h4-7,17H,1-3,8-13H2
InChIKeyIPFXMFBMDOUQBK-UHFFFAOYSA-N
MW442.45 g/mol
LogP1.04
Rot. Bonds4

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

3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-10,13-dioxa-3,4-diazatricyclo[7.4.1.05,14]tetradeca-1(14),4-diene-2,11,12-trione (PubChem CID 139680073) has the molecular formula C22H23FN4O5 and a molecular weight of 442.45 g/mol. Its IUPAC name is 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-10,13-dioxa-3,4-diazatricyclo[7.4.1.05,14]tetradeca-1(14),4-diene-2,11,12-trione.

Molecular Properties

Compound Name3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-10,13-dioxa-3,4-diazatricyclo[7.4.1.05,14]tetradeca-1(14),4-diene-2,11,12-trione
PubChem CID139680073
Molecular FormulaC22H23FN4O5
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-10,13-dioxa-3,4-diazatricyclo[7.4.1.05,14]tetradeca-1(14),4-diene-2,11,12-trione
SMILESO=C1Oc2c3c(nn(CCN4CCN(c5ccc(F)cc5)CC4)c2=O)CCCC3OC1=O
InChIInChI=1S/C22H23FN4O5/c23-14-4-6-15(7-5-14)26-11-8-25(9-12-26)10-13-27-20(28)19-18-16(24-27)2-1-3-17(18)31-21(29)22(30)32-19/h4-7,17H,1-3,8-13H2
InChIKeyIPFXMFBMDOUQBK-UHFFFAOYSA-N
XLogP1.04
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-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-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-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-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-10,13-dioxa-3,4-diazatricyclo[7.4.1.05,14]tetradeca-1(14),4-diene-2,11,12-trione (CID 139680073) is 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-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-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-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-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-10,13-dioxa-3,4-diazatricyclo[7.4.1.05,14]tetradeca-1(14),4-diene-2,11,12-trione is O=C1Oc2c3c(nn(CCN4CCN(c5ccc(F)cc5)CC4)c2=O)CCCC3OC1=O.
What is the InChIKey of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-10,13-dioxa-3,4-diazatricyclo[7.4.1.05,14]tetradeca-1(14),4-diene-2,11,12-trione?
The InChIKey is IPFXMFBMDOUQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O5/c23-14-4-6-15(7-5-14)26-11-8-25(9-12-26)10-13-27-20(28)19-18-16(24-27)2-1-3-17(18)31-21(29)22(30)32-19/h4-7,17H,1-3,8-13H2.
What are the key properties of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-10,13-dioxa-3,4-diazatricyclo[7.4.1.05,14]tetradeca-1(14),4-diene-2,11,12-trione?
3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-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 442.45 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-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 139680073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).