4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7,8-dihydroxychromen-2-one

C20H19FN2O4 — CID 6109852

IUPAC4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7,8-dihydroxychromen-2-one
SMILESO=c1cc(CN2CCN(c3ccccc3F)CC2)c2ccc(O)c(O)c2o1
InChIInChI=1S/C20H19FN2O4/c21-15-3-1-2-4-16(15)23-9-7-22(8-10-23)12-13-11-18(25)27-20-14(13)5-6-17(24)19(20)26/h1-6,11,24,26H,7-10,12H2
InChIKeyJTHOJFWBSWDWDZ-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.67
Rot. Bonds3

About 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7,8-dihydroxychromen-2-one

4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7,8-dihydroxychromen-2-one (PubChem CID 6109852) has the molecular formula C20H19FN2O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7,8-dihydroxychromen-2-one.

Molecular Properties

Compound Name4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7,8-dihydroxychromen-2-one
PubChem CID6109852
Molecular FormulaC20H19FN2O4
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC Name4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7,8-dihydroxychromen-2-one
SMILESO=c1cc(CN2CCN(c3ccccc3F)CC2)c2ccc(O)c(O)c2o1
InChIInChI=1S/C20H19FN2O4/c21-15-3-1-2-4-16(15)23-9-7-22(8-10-23)12-13-11-18(25)27-20-14(13)5-6-17(24)19(20)26/h1-6,11,24,26H,7-10,12H2
InChIKeyJTHOJFWBSWDWDZ-UHFFFAOYSA-N
XLogP2.67
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7,8-dihydroxychromen-2-one?
The IUPAC name of 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7,8-dihydroxychromen-2-one (CID 6109852) is 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7,8-dihydroxychromen-2-one.
What is the SMILES notation for 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7,8-dihydroxychromen-2-one?
The canonical SMILES for 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7,8-dihydroxychromen-2-one is O=c1cc(CN2CCN(c3ccccc3F)CC2)c2ccc(O)c(O)c2o1.
What is the InChIKey of 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7,8-dihydroxychromen-2-one?
The InChIKey is JTHOJFWBSWDWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4/c21-15-3-1-2-4-16(15)23-9-7-22(8-10-23)12-13-11-18(25)27-20-14(13)5-6-17(24)19(20)26/h1-6,11,24,26H,7-10,12H2.
What are the key properties of 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7,8-dihydroxychromen-2-one?
4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7,8-dihydroxychromen-2-one has a molecular weight of 370.38 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7,8-dihydroxychromen-2-one is sourced from PubChem (CID 6109852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).