4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one

C22H21FN2O4 — CID 30776791

IUPAC4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CN3CCN(C(=O)c4ccccc4F)CC3)cc(=O)oc12
InChIInChI=1S/C22H21FN2O4/c1-14-19(26)7-6-16-15(12-20(27)29-21(14)16)13-24-8-10-25(11-9-24)22(28)17-4-2-3-5-18(17)23/h2-7,12,26H,8-11,13H2,1H3
InChIKeyZYIBBXCHCPNGKF-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.90
Rot. Bonds3

About 4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one

4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one (PubChem CID 30776791) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is 4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
PubChem CID30776791
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Name4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CN3CCN(C(=O)c4ccccc4F)CC3)cc(=O)oc12
InChIInChI=1S/C22H21FN2O4/c1-14-19(26)7-6-16-15(12-20(27)29-21(14)16)13-24-8-10-25(11-9-24)22(28)17-4-2-3-5-18(17)23/h2-7,12,26H,8-11,13H2,1H3
InChIKeyZYIBBXCHCPNGKF-UHFFFAOYSA-N
XLogP2.90
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one
CID 31270944
4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 37446051
[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 110399164
4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 2099268
2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione
CID 18421403
N,N-diethyl-4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide
CID 55498462
4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 55864539
7-hydroxy-8-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 32732088
4-(2,3-dihydroindol-1-ylmethyl)-7-hydroxy-8-methylchromen-2-one
CID 6215321
7,8-dimethyl-4-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]chromen-2-one
CID 25471764
4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 11940440
4-[[2-(2-fluorophenyl)ethylamino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 9258181

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one?
The IUPAC name of 4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one (CID 30776791) is 4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one.
What is the SMILES notation for 4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one?
The canonical SMILES for 4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one is Cc1c(O)ccc2c(CN3CCN(C(=O)c4ccccc4F)CC3)cc(=O)oc12.
What is the InChIKey of 4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one?
The InChIKey is ZYIBBXCHCPNGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-14-19(26)7-6-16-15(12-20(27)29-21(14)16)13-24-8-10-25(11-9-24)22(28)17-4-2-3-5-18(17)23/h2-7,12,26H,8-11,13H2,1H3.
What are the key properties of 4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one?
4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one has a molecular weight of 396.42 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one is sourced from PubChem (CID 30776791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).