6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one

C22H22ClFN2O2 — CID 32721476

IUPAC6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCN(Cc4ccccc4F)CC3)c2cc1Cl
InChIInChI=1S/C22H22ClFN2O2/c1-15-10-21-18(12-19(15)23)17(11-22(27)28-21)14-26-8-6-25(7-9-26)13-16-4-2-3-5-20(16)24/h2-5,10-12H,6-9,13-14H2,1H3
InChIKeyYSCPFQUTZLTDNH-UHFFFAOYSA-N
MW400.88 g/mol
LogP4.21
Rot. Bonds4

About 6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one

6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one (PubChem CID 32721476) has the molecular formula C22H22ClFN2O2 and a molecular weight of 400.88 g/mol. Its IUPAC name is 6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one
PubChem CID32721476
Molecular FormulaC22H22ClFN2O2
Molecular Weight400.88 g/mol
Exact Mass400.14
IUPAC Name6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCN(Cc4ccccc4F)CC3)c2cc1Cl
InChIInChI=1S/C22H22ClFN2O2/c1-15-10-21-18(12-19(15)23)17(11-22(27)28-21)14-26-8-6-25(7-9-26)13-16-4-2-3-5-20(16)24/h2-5,10-12H,6-9,13-14H2,1H3
InChIKeyYSCPFQUTZLTDNH-UHFFFAOYSA-N
XLogP4.21
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.88
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 8725094
4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 27184655
6-chloro-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 2078040
6-chloro-7-ethyl-4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 55351153
4-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 4794683
4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 2101263
4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one
CID 46367757
4-[(4-benzoylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 9223197
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate
CID 7820522
benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium
CID 7516039
6-chloro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 7398486
6,7-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 2486944

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one?
The IUPAC name of 6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one (CID 32721476) is 6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one.
What is the SMILES notation for 6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one?
The canonical SMILES for 6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one is Cc1cc2oc(=O)cc(CN3CCN(Cc4ccccc4F)CC3)c2cc1Cl.
What is the InChIKey of 6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one?
The InChIKey is YSCPFQUTZLTDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O2/c1-15-10-21-18(12-19(15)23)17(11-22(27)28-21)14-26-8-6-25(7-9-26)13-16-4-2-3-5-20(16)24/h2-5,10-12H,6-9,13-14H2,1H3.
What are the key properties of 6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one?
6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one has a molecular weight of 400.88 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one is sourced from PubChem (CID 32721476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).