2-(3-fluorophenyl)-7-piperazin-1-yl-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one

C18H19FN3OP — CID 144885451

IUPAC2-(3-fluorophenyl)-7-piperazin-1-yl-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
SMILESO=C1C=C(c2cccc(F)c2)PC2C=CC(N3CCNCC3)=CN12
InChIInChI=1S/C18H19FN3OP/c19-14-3-1-2-13(10-14)16-11-17(23)22-12-15(4-5-18(22)24-16)21-8-6-20-7-9-21/h1-5,10-12,18,20,24H,6-9H2
InChIKeyQBNCGAXVMNQVOK-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.33
Rot. Bonds2

About 2-(3-fluorophenyl)-7-piperazin-1-yl-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one

2-(3-fluorophenyl)-7-piperazin-1-yl-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one (PubChem CID 144885451) has the molecular formula C18H19FN3OP and a molecular weight of 343.34 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-7-piperazin-1-yl-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-7-piperazin-1-yl-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
PubChem CID144885451
Molecular FormulaC18H19FN3OP
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name2-(3-fluorophenyl)-7-piperazin-1-yl-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
SMILESO=C1C=C(c2cccc(F)c2)PC2C=CC(N3CCNCC3)=CN12
InChIInChI=1S/C18H19FN3OP/c19-14-3-1-2-13(10-14)16-11-17(23)22-12-15(4-5-18(22)24-16)21-8-6-20-7-9-21/h1-5,10-12,18,20,24H,6-9H2
InChIKeyQBNCGAXVMNQVOK-UHFFFAOYSA-N
XLogP2.33
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
CID 144885373
7-(4-aminopiperidin-1-yl)-2-(4-methoxy-3-methylphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
CID 144885162
2-(8-fluoro-2-methyl-1,8a-dihydroimidazo[1,2-a]pyridin-6-yl)-7-(4-methyl-1,4-diazepan-1-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
CID 135158748
1-[3-(3-fluorophenyl)phenyl]piperazine
CID 82088997
2-[3-methanimidoyl-5-methyl-4-(methylamino)phenyl]-7-[(3S)-3-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
CID 135158817
[3-(3-fluorophenyl)phenyl]-(4-piperidin-4-ylpiperidin-1-yl)methanone
CID 146043610
1-(4-fluoro-2-iodophenyl)piperazine
CID 79766904
8-(4-ethoxy-3-fluorophenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123830016
3-fluoroaniline;1-piperazin-1-ylethanone
CID 69484090
1-(3-fluorophenyl)-3-piperazin-1-ylpyrrolidine-2,5-dione
CID 54773613
1-[4-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepane
CID 103279542
7-(1-ethylpiperidin-4-yl)-2-[3-methanimidoyl-4-(methylamino)phenyl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
CID 145200146

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-7-piperazin-1-yl-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?
The IUPAC name of 2-(3-fluorophenyl)-7-piperazin-1-yl-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one (CID 144885451) is 2-(3-fluorophenyl)-7-piperazin-1-yl-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one.
What is the SMILES notation for 2-(3-fluorophenyl)-7-piperazin-1-yl-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?
The canonical SMILES for 2-(3-fluorophenyl)-7-piperazin-1-yl-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one is O=C1C=C(c2cccc(F)c2)PC2C=CC(N3CCNCC3)=CN12.
What is the InChIKey of 2-(3-fluorophenyl)-7-piperazin-1-yl-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?
The InChIKey is QBNCGAXVMNQVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN3OP/c19-14-3-1-2-13(10-14)16-11-17(23)22-12-15(4-5-18(22)24-16)21-8-6-20-7-9-21/h1-5,10-12,18,20,24H,6-9H2.
What are the key properties of 2-(3-fluorophenyl)-7-piperazin-1-yl-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?
2-(3-fluorophenyl)-7-piperazin-1-yl-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one has a molecular weight of 343.34 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-7-piperazin-1-yl-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one is sourced from PubChem (CID 144885451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).