methyl 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate

C23H24FN3O3 — CID 135126781

IUPACmethyl 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(CN3CCN(c4ccc(F)cc4)CC3)c(C)cc2c1=O
InChIInChI=1S/C23H24FN3O3/c1-15-11-19-21(25-13-20(22(19)28)23(29)30-2)12-16(15)14-26-7-9-27(10-8-26)18-5-3-17(24)4-6-18/h3-6,11-13H,7-10,14H2,1-2H3,(H,25,28)
InChIKeyANPOYUZPBCKZMX-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.08
Rot. Bonds4

About methyl 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate

methyl 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 135126781) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is methyl 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID135126781
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Namemethyl 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(CN3CCN(c4ccc(F)cc4)CC3)c(C)cc2c1=O
InChIInChI=1S/C23H24FN3O3/c1-15-11-19-21(25-13-20(22(19)28)23(29)30-2)12-16(15)14-26-7-9-27(10-8-26)18-5-3-17(24)4-6-18/h3-6,11-13H,7-10,14H2,1-2H3,(H,25,28)
InChIKeyANPOYUZPBCKZMX-UHFFFAOYSA-N
XLogP3.08
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

Sarafloxacin
CID 56208
Grepafloxacin
CID 72474
Temafloxacin
CID 60021
Amquinate
CID 28414
Ethyl 4-hydroxybenzo(h)quinoline-3-carboxylate
CID 613604
6-Benzyl-3-ethoxycarbonyl-4-quinolone
CID 11529633
ethyl 4-oxo-6-propan-2-yl-1H-quinoline-3-carboxylate
CID 690399
methyl 6-butyl-4-oxo-1H-quinoline-3-carboxylate
CID 113716445
methyl 6-methyl-4-oxo-7-[(4-phenylpiperazin-1-yl)methyl]-1H-quinoline-3-carboxylate
CID 135126779
methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 135126780
methyl 4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate
CID 135127193
methyl 6-methyl-4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate
CID 135127200

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate (CID 135126781) is methyl 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate is COC(=O)c1c[nH]c2cc(CN3CCN(c4ccc(F)cc4)CC3)c(C)cc2c1=O.
What is the InChIKey of methyl 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is ANPOYUZPBCKZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-15-11-19-21(25-13-20(22(19)28)23(29)30-2)12-16(15)14-26-7-9-27(10-8-26)18-5-3-17(24)4-6-18/h3-6,11-13H,7-10,14H2,1-2H3,(H,25,28).
What are the key properties of methyl 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate?
methyl 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 409.46 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 135126781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).