4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxychromen-2-one

C21H21FN2O3 — CID 6485171

IUPAC4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)cc(CN3CCN(c4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C21H21FN2O3/c1-26-18-6-7-20-19(13-18)15(12-21(25)27-20)14-23-8-10-24(11-9-23)17-4-2-16(22)3-5-17/h2-7,12-13H,8-11,14H2,1H3
InChIKeyMOTWWMWPPZBAJG-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.26
Rot. Bonds4

About 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxychromen-2-one

4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxychromen-2-one (PubChem CID 6485171) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxychromen-2-one
PubChem CID6485171
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)cc(CN3CCN(c4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C21H21FN2O3/c1-26-18-6-7-20-19(13-18)15(12-21(25)27-20)14-23-8-10-24(11-9-23)17-4-2-16(22)3-5-17/h2-7,12-13H,8-11,14H2,1H3
InChIKeyMOTWWMWPPZBAJG-UHFFFAOYSA-N
XLogP3.26
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxychromen-2-one?
The IUPAC name of 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxychromen-2-one (CID 6485171) is 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxychromen-2-one.
What is the SMILES notation for 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxychromen-2-one?
The canonical SMILES for 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxychromen-2-one is COc1ccc2oc(=O)cc(CN3CCN(c4ccc(F)cc4)CC3)c2c1.
What is the InChIKey of 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxychromen-2-one?
The InChIKey is MOTWWMWPPZBAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3/c1-26-18-6-7-20-19(13-18)15(12-21(25)27-20)14-23-8-10-24(11-9-23)17-4-2-16(22)3-5-17/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxychromen-2-one?
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxychromen-2-one has a molecular weight of 368.41 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxychromen-2-one is sourced from PubChem (CID 6485171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).