1-benzyl-6-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-butyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile

C75H70F2N12O7S2 — CID 158779159

IUPAC1-benzyl-6-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-butyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCCCCn1c(=O)c(C#N)c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc21.N#Cc1c(N2CCN(C(=O)C3CCCS3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O.N#Cc1c(N2CCN(C(=O)c3ccco3)CC2)c2cc(F)ccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C26H21FN4O3.C26H25FN4O2S.C23H24N4O2S/c27-19-8-9-22-20(15-19)24(21(16-28)25(32)31(22)17-18-5-2-1-3-6-18)29-10-12-30(13-11-29)26(33)23-7-4-14-34-23;27-19-9-7-18(8-10-19)17-31-22-5-2-1-4-20(22)24(21(16-28)25(31)32)29-11-13-30(14-12-29)26(33)23-6-3-15-34-23;1-2-3-10-27-19-8-5-4-7-17(19)21(18(16-24)22(27)28)25-11-13-26(14-12-25)23(29)20-9-6-15-30-20/h1-9,14-15H,10-13,17H2;1-2,4-5,7-10,23H,3,6,11-15,17H2;4-9,15H,2-3,10-14H2,1H3
InChIKeyIQVUYQMZHGNPHA-UHFFFAOYSA-N
MW1353.59 g/mol
LogP10.92
Rot. Bonds13

About 1-benzyl-6-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-butyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile

1-benzyl-6-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-butyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 158779159) has the molecular formula C75H70F2N12O7S2 and a molecular weight of 1353.59 g/mol. Its IUPAC name is 1-benzyl-6-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-butyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name1-benzyl-6-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-butyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
PubChem CID158779159
Molecular FormulaC75H70F2N12O7S2
Molecular Weight1353.59 g/mol
Exact Mass1352.49
IUPAC Name1-benzyl-6-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-butyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCCCCn1c(=O)c(C#N)c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc21.N#Cc1c(N2CCN(C(=O)C3CCCS3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O.N#Cc1c(N2CCN(C(=O)c3ccco3)CC2)c2cc(F)ccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C26H21FN4O3.C26H25FN4O2S.C23H24N4O2S/c27-19-8-9-22-20(15-19)24(21(16-28)25(32)31(22)17-18-5-2-1-3-6-18)29-10-12-30(13-11-29)26(33)23-7-4-14-34-23;27-19-9-7-18(8-10-19)17-31-22-5-2-1-4-20(22)24(21(16-28)25(31)32)29-11-13-30(14-12-29)26(33)23-6-3-15-34-23;1-2-3-10-27-19-8-5-4-7-17(19)21(18(16-24)22(27)28)25-11-13-26(14-12-25)23(29)20-9-6-15-30-20/h1-9,14-15H,10-13,17H2;1-2,4-5,7-10,23H,3,6,11-15,17H2;4-9,15H,2-3,10-14H2,1H3
InChIKeyIQVUYQMZHGNPHA-UHFFFAOYSA-N
XLogP10.92
TPSA221.16 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001353.59
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 1-benzyl-6-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-butyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile with MolForge

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Related Compounds

6-Fluoro-1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile
CID 157100782
Ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate
CID 157320492
4-[4-(Furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2-phenylethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-nitro-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinolin-2-one
CID 158304436
1-(2,2-Dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one
CID 158668804
Ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methylfuran-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate
CID 159388921
Ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate
CID 159552344
4-[4-(Furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2-phenylethyl)quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one;1-methyl-3-nitro-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinolin-2-one
CID 159712598
Ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-phenacylquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
CID 160170894
6-Fluoro-1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carbonitrile
CID 160363199
6-Fluoro-1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 160396721
1-(2,2-Dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one;methane;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinolin-2-one
CID 160589037
1-[2-(Dimethylamino)ethyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile
CID 161291946

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-butyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 1-benzyl-6-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-butyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (CID 158779159) is 1-benzyl-6-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-butyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 1-benzyl-6-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-butyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 1-benzyl-6-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-butyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is CCCCn1c(=O)c(C#N)c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc21.N#Cc1c(N2CCN(C(=O)C3CCCS3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O.N#Cc1c(N2CCN(C(=O)c3ccco3)CC2)c2cc(F)ccc2n(Cc2ccccc2)c1=O.
What is the InChIKey of 1-benzyl-6-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-butyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is IQVUYQMZHGNPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O3.C26H25FN4O2S.C23H24N4O2S/c27-19-8-9-22-20(15-19)24(21(16-28)25(32)31(22)17-18-5-2-1-3-6-18)29-10-12-30(13-11-29)26(33)23-7-4-14-34-23;27-19-9-7-18(8-10-19)17-31-22-5-2-1-4-20(22)24(21(16-28)25(31)32)29-11-13-30(14-12-29)26(33)23-6-3-15-34-23;1-2-3-10-27-19-8-5-4-7-17(19)21(18(16-24)22(27)28)25-11-13-26(14-12-25)23(29)20-9-6-15-30-20/h1-9,14-15H,10-13,17H2;1-2,4-5,7-10,23H,3,6,11-15,17H2;4-9,15H,2-3,10-14H2,1H3.
What are the key properties of 1-benzyl-6-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-butyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
1-benzyl-6-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-butyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 1353.59 g/mol, XLogP of 10.92, 13 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-butyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 158779159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).