3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dihydroxy-4-methylchromen-2-one

C22H21FN2O5 — CID 6237038

IUPAC3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dihydroxy-4-methylchromen-2-one
SMILESCc1c(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)oc2c(O)c(O)ccc12
InChIInChI=1S/C22H21FN2O5/c1-13-16-6-7-18(26)20(28)21(16)30-22(29)17(13)12-19(27)25-10-8-24(9-11-25)15-4-2-14(23)3-5-15/h2-7,26,28H,8-12H2,1H3
InChIKeyBQRGLDZRDVDONC-UHFFFAOYSA-N
MW412.42 g/mol
LogP2.54
Rot. Bonds3

About 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dihydroxy-4-methylchromen-2-one

3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dihydroxy-4-methylchromen-2-one (PubChem CID 6237038) has the molecular formula C22H21FN2O5 and a molecular weight of 412.42 g/mol. Its IUPAC name is 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dihydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dihydroxy-4-methylchromen-2-one
PubChem CID6237038
Molecular FormulaC22H21FN2O5
Molecular Weight412.42 g/mol
Exact Mass412.14
IUPAC Name3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dihydroxy-4-methylchromen-2-one
SMILESCc1c(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)oc2c(O)c(O)ccc12
InChIInChI=1S/C22H21FN2O5/c1-13-16-6-7-18(26)20(28)21(16)30-22(29)17(13)12-19(27)25-10-8-24(9-11-25)15-4-2-14(23)3-5-15/h2-7,26,28H,8-12H2,1H3
InChIKeyBQRGLDZRDVDONC-UHFFFAOYSA-N
XLogP2.54
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 4902462
7-methoxy-4,8-dimethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]chromen-2-one
CID 4912655
(1R,9S)-11-[2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99885371
7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-3,4-dimethylchromen-2-one
CID 4894408
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78804359
3-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-7,8-dihydroxy-4-methylchromen-2-one
CID 57388516
3,4,8-trimethyl-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]chromen-2-one
CID 4898370
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(3,5-dimethoxyphenyl)acetamide
CID 6237197
3-benzyl-7,8-dihydroxy-4-methylchromen-2-one
CID 5428528
1-[4-(4-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 591294
1-[4-(4-fluorophenyl)piperazin-1-yl]decan-1-one
CID 3670051

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dihydroxy-4-methylchromen-2-one?
The IUPAC name of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dihydroxy-4-methylchromen-2-one (CID 6237038) is 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dihydroxy-4-methylchromen-2-one.
What is the SMILES notation for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dihydroxy-4-methylchromen-2-one?
The canonical SMILES for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dihydroxy-4-methylchromen-2-one is Cc1c(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)oc2c(O)c(O)ccc12.
What is the InChIKey of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dihydroxy-4-methylchromen-2-one?
The InChIKey is BQRGLDZRDVDONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5/c1-13-16-6-7-18(26)20(28)21(16)30-22(29)17(13)12-19(27)25-10-8-24(9-11-25)15-4-2-14(23)3-5-15/h2-7,26,28H,8-12H2,1H3.
What are the key properties of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dihydroxy-4-methylchromen-2-one?
3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dihydroxy-4-methylchromen-2-one has a molecular weight of 412.42 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dihydroxy-4-methylchromen-2-one is sourced from PubChem (CID 6237038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).