4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-6,8-dimethylchromen-2-one

C22H24FN2O2+ — CID 7720349

IUPAC4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-6,8-dimethylchromen-2-one
SMILESCc1cc(C)c2oc(=O)cc(C[NH+]3CCN(c4ccccc4F)CC3)c2c1
InChIInChI=1S/C22H23FN2O2/c1-15-11-16(2)22-18(12-15)17(13-21(26)27-22)14-24-7-9-25(10-8-24)20-6-4-3-5-19(20)23/h3-6,11-13H,7-10,14H2,1-2H3/p+1
InChIKeyVTOGFPKJFQZXNA-UHFFFAOYSA-O
MW367.44 g/mol
LogP2.45
Rot. Bonds3

About 4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-6,8-dimethylchromen-2-one

4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-6,8-dimethylchromen-2-one (PubChem CID 7720349) has the molecular formula C22H24FN2O2+ and a molecular weight of 367.44 g/mol. Its IUPAC name is 4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-6,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-6,8-dimethylchromen-2-one
PubChem CID7720349
Molecular FormulaC22H24FN2O2+
Molecular Weight367.44 g/mol
Exact Mass367.18
IUPAC Name4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-6,8-dimethylchromen-2-one
SMILESCc1cc(C)c2oc(=O)cc(C[NH+]3CCN(c4ccccc4F)CC3)c2c1
InChIInChI=1S/C22H23FN2O2/c1-15-11-16(2)22-18(12-15)17(13-21(26)27-22)14-24-7-9-25(10-8-24)20-6-4-3-5-19(20)23/h3-6,11-13H,7-10,14H2,1-2H3/p+1
InChIKeyVTOGFPKJFQZXNA-UHFFFAOYSA-O
XLogP2.45
TPSA37.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate
CID 42185100
4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6,8-dimethylchromen-2-one
CID 7198582
1-[(2,4-difluorophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6939728
6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 7720500
1-(2-fluorophenyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-4-ium
CID 6944337
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]naphthalen-1-ol
CID 2475720
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazin-1-ium
CID 6944085
1-(2-fluorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium
CID 6962469
1-(2-fluorophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7047568
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6975714
1-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 2173520
2,6-ditert-butyl-4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 7047458

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-6,8-dimethylchromen-2-one?
The IUPAC name of 4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-6,8-dimethylchromen-2-one (CID 7720349) is 4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-6,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-6,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-6,8-dimethylchromen-2-one is Cc1cc(C)c2oc(=O)cc(C[NH+]3CCN(c4ccccc4F)CC3)c2c1.
What is the InChIKey of 4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-6,8-dimethylchromen-2-one?
The InChIKey is VTOGFPKJFQZXNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23FN2O2/c1-15-11-16(2)22-18(12-15)17(13-21(26)27-22)14-24-7-9-25(10-8-24)20-6-4-3-5-19(20)23/h3-6,11-13H,7-10,14H2,1-2H3/p+1.
What are the key properties of 4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-6,8-dimethylchromen-2-one?
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-6,8-dimethylchromen-2-one has a molecular weight of 367.44 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-6,8-dimethylchromen-2-one is sourced from PubChem (CID 7720349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).