methyl 7-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxo-1-phenylquinoline-2-carboxylate

C23H24FN3O5S — CID 59846211

IUPACmethyl 7-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CN2CCN(S(C)(=O)=O)CC2)c(=O)c2ccc(F)cc2n1-c1ccccc1
InChIInChI=1S/C23H24FN3O5S/c1-32-23(29)21-19(15-25-10-12-26(13-11-25)33(2,30)31)22(28)18-9-8-16(24)14-20(18)27(21)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3
InChIKeyCYWPFAFZKKJPFQ-UHFFFAOYSA-N
MW473.53 g/mol
LogP1.99
Rot. Bonds5

About methyl 7-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxo-1-phenylquinoline-2-carboxylate

methyl 7-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 59846211) has the molecular formula C23H24FN3O5S and a molecular weight of 473.53 g/mol. Its IUPAC name is methyl 7-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID59846211
Molecular FormulaC23H24FN3O5S
Molecular Weight473.53 g/mol
Exact Mass473.14
IUPAC Namemethyl 7-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CN2CCN(S(C)(=O)=O)CC2)c(=O)c2ccc(F)cc2n1-c1ccccc1
InChIInChI=1S/C23H24FN3O5S/c1-32-23(29)21-19(15-25-10-12-26(13-11-25)33(2,30)31)22(28)18-9-8-16(24)14-20(18)27(21)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3
InChIKeyCYWPFAFZKKJPFQ-UHFFFAOYSA-N
XLogP1.99
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 7-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of methyl 7-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxo-1-phenylquinoline-2-carboxylate (CID 59846211) is methyl 7-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for methyl 7-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxo-1-phenylquinoline-2-carboxylate is COC(=O)c1c(CN2CCN(S(C)(=O)=O)CC2)c(=O)c2ccc(F)cc2n1-c1ccccc1.
What is the InChIKey of methyl 7-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is CYWPFAFZKKJPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O5S/c1-32-23(29)21-19(15-25-10-12-26(13-11-25)33(2,30)31)22(28)18-9-8-16(24)14-20(18)27(21)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of methyl 7-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
methyl 7-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 473.53 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 59846211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).