2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,4-dihydro-1H-pyrrolo[1,2-a]quinazolin-5-one

C22H23FN4O — CID 90160277

IUPAC2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,4-dihydro-1H-pyrrolo[1,2-a]quinazolin-5-one
SMILESO=C1NC2=CC(CN3CCN(c4ccc(F)cc4)CC3)CN2c2ccccc21
InChIInChI=1S/C22H23FN4O/c23-17-5-7-18(8-6-17)26-11-9-25(10-12-26)14-16-13-21-24-22(28)19-3-1-2-4-20(19)27(21)15-16/h1-8,13,16H,9-12,14-15H2,(H,24,28)
InChIKeyIQTLAXZHFCPOKG-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.67
Rot. Bonds3

About 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,4-dihydro-1H-pyrrolo[1,2-a]quinazolin-5-one

2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,4-dihydro-1H-pyrrolo[1,2-a]quinazolin-5-one (PubChem CID 90160277) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,4-dihydro-1H-pyrrolo[1,2-a]quinazolin-5-one.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,4-dihydro-1H-pyrrolo[1,2-a]quinazolin-5-one
PubChem CID90160277
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,4-dihydro-1H-pyrrolo[1,2-a]quinazolin-5-one
SMILESO=C1NC2=CC(CN3CCN(c4ccc(F)cc4)CC3)CN2c2ccccc21
InChIInChI=1S/C22H23FN4O/c23-17-5-7-18(8-6-17)26-11-9-25(10-12-26)14-16-13-21-24-22(28)19-3-1-2-4-20(19)27(21)15-16/h1-8,13,16H,9-12,14-15H2,(H,24,28)
InChIKeyIQTLAXZHFCPOKG-UHFFFAOYSA-N
XLogP2.67
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,4-dihydro-1H-pyrrolo[1,2-a]quinazolin-5-one?
The IUPAC name of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,4-dihydro-1H-pyrrolo[1,2-a]quinazolin-5-one (CID 90160277) is 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,4-dihydro-1H-pyrrolo[1,2-a]quinazolin-5-one.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,4-dihydro-1H-pyrrolo[1,2-a]quinazolin-5-one?
The canonical SMILES for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,4-dihydro-1H-pyrrolo[1,2-a]quinazolin-5-one is O=C1NC2=CC(CN3CCN(c4ccc(F)cc4)CC3)CN2c2ccccc21.
What is the InChIKey of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,4-dihydro-1H-pyrrolo[1,2-a]quinazolin-5-one?
The InChIKey is IQTLAXZHFCPOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O/c23-17-5-7-18(8-6-17)26-11-9-25(10-12-26)14-16-13-21-24-22(28)19-3-1-2-4-20(19)27(21)15-16/h1-8,13,16H,9-12,14-15H2,(H,24,28).
What are the key properties of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,4-dihydro-1H-pyrrolo[1,2-a]quinazolin-5-one?
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,4-dihydro-1H-pyrrolo[1,2-a]quinazolin-5-one has a molecular weight of 378.45 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,4-dihydro-1H-pyrrolo[1,2-a]quinazolin-5-one is sourced from PubChem (CID 90160277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).