4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one

C22H23FN2O2 — CID 4640001

IUPAC4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one
SMILESCc1cc(C)c2c(CN3CCN(c4ccccc4F)CC3)cc(=O)oc2c1
InChIInChI=1S/C22H23FN2O2/c1-15-11-16(2)22-17(13-21(26)27-20(22)12-15)14-24-7-9-25(10-8-24)19-6-4-3-5-18(19)23/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyGEROCZZYBKECQS-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.87
Rot. Bonds3

About 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one

4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one (PubChem CID 4640001) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one
PubChem CID4640001
Molecular FormulaC22H23FN2O2
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Name4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one
SMILESCc1cc(C)c2c(CN3CCN(c4ccccc4F)CC3)cc(=O)oc2c1
InChIInChI=1S/C22H23FN2O2/c1-15-11-16(2)22-17(13-21(26)27-20(22)12-15)14-24-7-9-25(10-8-24)19-6-4-3-5-18(19)23/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyGEROCZZYBKECQS-UHFFFAOYSA-N
XLogP3.87
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-fluorophenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one?
The IUPAC name of 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one (CID 4640001) is 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one is Cc1cc(C)c2c(CN3CCN(c4ccccc4F)CC3)cc(=O)oc2c1.
What is the InChIKey of 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one?
The InChIKey is GEROCZZYBKECQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2/c1-15-11-16(2)22-17(13-21(26)27-20(22)12-15)14-24-7-9-25(10-8-24)19-6-4-3-5-18(19)23/h3-6,11-13H,7-10,14H2,1-2H3.
What are the key properties of 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one?
4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one has a molecular weight of 366.44 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one is sourced from PubChem (CID 4640001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).