2'-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4'-methylspiro[1,3-dioxolane-2,5'-7,8-dihydro-6H-cinnoline]-3',4,5-trione

C24H27FN4O5 — CID 139680121

IUPAC2'-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4'-methylspiro[1,3-dioxolane-2,5'-7,8-dihydro-6H-cinnoline]-3',4,5-trione
SMILESCc1c2c(nn(CCCN3CCN(c4ccc(F)cc4)CC3)c1=O)CCCC21OC(=O)C(=O)O1
InChIInChI=1S/C24H27FN4O5/c1-16-20-19(4-2-9-24(20)33-22(31)23(32)34-24)26-29(21(16)30)11-3-10-27-12-14-28(15-13-27)18-7-5-17(25)6-8-18/h5-8H,2-4,9-15H2,1H3
InChIKeyCTQLALHGLPYEIU-UHFFFAOYSA-N
MW470.50 g/mol
LogP1.49
Rot. Bonds5

About 2'-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4'-methylspiro[1,3-dioxolane-2,5'-7,8-dihydro-6H-cinnoline]-3',4,5-trione

2'-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4'-methylspiro[1,3-dioxolane-2,5'-7,8-dihydro-6H-cinnoline]-3',4,5-trione (PubChem CID 139680121) has the molecular formula C24H27FN4O5 and a molecular weight of 470.50 g/mol. Its IUPAC name is 2'-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4'-methylspiro[1,3-dioxolane-2,5'-7,8-dihydro-6H-cinnoline]-3',4,5-trione.

Molecular Properties

Compound Name2'-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4'-methylspiro[1,3-dioxolane-2,5'-7,8-dihydro-6H-cinnoline]-3',4,5-trione
PubChem CID139680121
Molecular FormulaC24H27FN4O5
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name2'-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4'-methylspiro[1,3-dioxolane-2,5'-7,8-dihydro-6H-cinnoline]-3',4,5-trione
SMILESCc1c2c(nn(CCCN3CCN(c4ccc(F)cc4)CC3)c1=O)CCCC21OC(=O)C(=O)O1
InChIInChI=1S/C24H27FN4O5/c1-16-20-19(4-2-9-24(20)33-22(31)23(32)34-24)26-29(21(16)30)11-3-10-27-12-14-28(15-13-27)18-7-5-17(25)6-8-18/h5-8H,2-4,9-15H2,1H3
InChIKeyCTQLALHGLPYEIU-UHFFFAOYSA-N
XLogP1.49
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2'-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4'-methylspiro[1,3-dioxolane-2,5'-7,8-dihydro-6H-cinnoline]-3',4,5-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4'-methylspiro[1,3-dioxolane-2,5'-7,8-dihydro-6H-cinnoline]-3',4,5-trione?
The IUPAC name of 2'-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4'-methylspiro[1,3-dioxolane-2,5'-7,8-dihydro-6H-cinnoline]-3',4,5-trione (CID 139680121) is 2'-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4'-methylspiro[1,3-dioxolane-2,5'-7,8-dihydro-6H-cinnoline]-3',4,5-trione.
What is the SMILES notation for 2'-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4'-methylspiro[1,3-dioxolane-2,5'-7,8-dihydro-6H-cinnoline]-3',4,5-trione?
The canonical SMILES for 2'-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4'-methylspiro[1,3-dioxolane-2,5'-7,8-dihydro-6H-cinnoline]-3',4,5-trione is Cc1c2c(nn(CCCN3CCN(c4ccc(F)cc4)CC3)c1=O)CCCC21OC(=O)C(=O)O1.
What is the InChIKey of 2'-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4'-methylspiro[1,3-dioxolane-2,5'-7,8-dihydro-6H-cinnoline]-3',4,5-trione?
The InChIKey is CTQLALHGLPYEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O5/c1-16-20-19(4-2-9-24(20)33-22(31)23(32)34-24)26-29(21(16)30)11-3-10-27-12-14-28(15-13-27)18-7-5-17(25)6-8-18/h5-8H,2-4,9-15H2,1H3.
What are the key properties of 2'-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4'-methylspiro[1,3-dioxolane-2,5'-7,8-dihydro-6H-cinnoline]-3',4,5-trione?
2'-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4'-methylspiro[1,3-dioxolane-2,5'-7,8-dihydro-6H-cinnoline]-3',4,5-trione has a molecular weight of 470.50 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4'-methylspiro[1,3-dioxolane-2,5'-7,8-dihydro-6H-cinnoline]-3',4,5-trione is sourced from PubChem (CID 139680121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).