3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one

C24H25FN2O4 — CID 4902462

IUPAC3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
SMILESCOc1ccc2c(C)c(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)oc2c1
InChIInChI=1S/C24H25FN2O4/c1-16-20-8-7-19(30-2)15-22(20)31-24(29)21(16)9-10-23(28)27-13-11-26(12-14-27)18-5-3-17(25)4-6-18/h3-8,15H,9-14H2,1-2H3
InChIKeyAILRKNOAENFYQB-UHFFFAOYSA-N
MW424.47 g/mol
LogP3.53
Rot. Bonds5

About 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one

3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one (PubChem CID 4902462) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
PubChem CID4902462
Molecular FormulaC24H25FN2O4
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
SMILESCOc1ccc2c(C)c(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)oc2c1
InChIInChI=1S/C24H25FN2O4/c1-16-20-8-7-19(30-2)15-22(20)31-24(29)21(16)9-10-23(28)27-13-11-26(12-14-27)18-5-3-17(25)4-6-18/h3-8,15H,9-14H2,1-2H3
InChIKeyAILRKNOAENFYQB-UHFFFAOYSA-N
XLogP3.53
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 46461280
7-methoxy-4-methyl-3-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]chromen-2-one
CID 38028067
7-methoxy-4-methyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)chromen-2-one
CID 4914201
3-[3-(4-cyclopentylpiperazin-1-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 134020798
7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-3,4-dimethylchromen-2-one
CID 4894408
ethyl 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylate
CID 46689733
3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 119635712
7-methoxy-4-methyl-3-[3-(2-methylmorpholin-4-yl)-3-oxopropyl]chromen-2-one
CID 51296291
3-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 33046217
(2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 40653207
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(2-piperazin-1-ylethyl)propanamide
CID 119445603
7-methoxy-4,8-dimethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]chromen-2-one
CID 4912655

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one?
The IUPAC name of 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one (CID 4902462) is 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one.
What is the SMILES notation for 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one?
The canonical SMILES for 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one is COc1ccc2c(C)c(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)oc2c1.
What is the InChIKey of 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one?
The InChIKey is AILRKNOAENFYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O4/c1-16-20-8-7-19(30-2)15-22(20)31-24(29)21(16)9-10-23(28)27-13-11-26(12-14-27)18-5-3-17(25)4-6-18/h3-8,15H,9-14H2,1-2H3.
What are the key properties of 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one?
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one has a molecular weight of 424.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one is sourced from PubChem (CID 4902462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).