bromomethylbenzene;ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone;tetrafluoride

C98H97Br4ClF5N9O12S3-4 — CID 159885058

IUPACbromomethylbenzene;ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone;tetrafluoride
SMILESBrCc1ccccc1.BrCc1ccccc1.BrCc1ccccc1.BrCc1ccccc1.CCOC(=O)c1c(Cl)c2ccccc2[nH]c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2[nH]c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O.O=C(c1cccs1)N1CCNCC1.[F-].[F-].[F-].[F-]
InChIInChI=1S/C28H26FN3O4S.C21H21N3O4S.C12H10ClNO3.C9H12N2OS.4C7H7Br.4FH/c1-2-36-28(35)24-25(30-13-15-31(16-14-30)26(33)23-8-5-17-37-23)21-6-3-4-7-22(21)32(27(24)34)18-19-9-11-20(29)12-10-19;1-2-28-21(27)17-18(14-6-3-4-7-15(14)22-19(17)25)23-9-11-24(12-10-23)20(26)16-8-5-13-29-16;1-2-17-12(16)9-10(13)7-5-3-4-6-8(7)14-11(9)15;12-9(8-2-1-7-13-8)11-5-3-10-4-6-11;4*8-6-7-4-2-1-3-5-7;;;;/h3-12,17H,2,13-16,18H2,1H3;3-8,13H,2,9-12H2,1H3,(H,22,25);3-6H,2H2,1H3,(H,14,15);1-2,7,10H,3-6H2;4*1-5H,6H2;4*1H/p-4
InChIKeyNUAJHJSOEWRZEZ-UHFFFAOYSA-J
MW2139.16 g/mol
LogP8.61
Rot. Bonds17

About bromomethylbenzene;ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone;tetrafluoride

bromomethylbenzene;ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone;tetrafluoride (PubChem CID 159885058) has the molecular formula C98H97Br4ClF5N9O12S3-4 and a molecular weight of 2139.16 g/mol. Its IUPAC name is bromomethylbenzene;ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone;tetrafluoride.

Molecular Properties

Compound Namebromomethylbenzene;ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone;tetrafluoride
PubChem CID159885058
Molecular FormulaC98H97Br4ClF5N9O12S3-4
Molecular Weight2139.16 g/mol
Exact Mass2133.28
IUPAC Namebromomethylbenzene;ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone;tetrafluoride
SMILESBrCc1ccccc1.BrCc1ccccc1.BrCc1ccccc1.BrCc1ccccc1.CCOC(=O)c1c(Cl)c2ccccc2[nH]c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2[nH]c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O.O=C(c1cccs1)N1CCNCC1.[F-].[F-].[F-].[F-]
InChIInChI=1S/C28H26FN3O4S.C21H21N3O4S.C12H10ClNO3.C9H12N2OS.4C7H7Br.4FH/c1-2-36-28(35)24-25(30-13-15-31(16-14-30)26(33)23-8-5-17-37-23)21-6-3-4-7-22(21)32(27(24)34)18-19-9-11-20(29)12-10-19;1-2-28-21(27)17-18(14-6-3-4-7-15(14)22-19(17)25)23-9-11-24(12-10-23)20(26)16-8-5-13-29-16;1-2-17-12(16)9-10(13)7-5-3-4-6-8(7)14-11(9)15;12-9(8-2-1-7-13-8)11-5-3-10-4-6-11;4*8-6-7-4-2-1-3-5-7;;;;/h3-12,17H,2,13-16,18H2,1H3;3-8,13H,2,9-12H2,1H3,(H,22,25);3-6H,2H2,1H3,(H,14,15);1-2,7,10H,3-6H2;4*1-5H,6H2;4*1H/p-4
InChIKeyNUAJHJSOEWRZEZ-UHFFFAOYSA-J
XLogP8.61
TPSA246.06 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002139.16
LogP ≤ 58.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze bromomethylbenzene;ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone;tetrafluoride with MolForge

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Related Compounds

ethyl 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane
CID 159752022
ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate
CID 161230968
ethyl (5E)-1-[(4-fluorophenyl)methyl]-6-methylidene-2-oxo-5-prop-2-enylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
CID 143011212
azane;chloromethane;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
CID 159906364
4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylic acid;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxo-1H-quinoline-3-carboxylate;furan-2-yl(piperazin-1-yl)methanone
CID 157145336
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
CID 23543892
ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,5-naphthyridine-3-carboxylate
CID 59699606
ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate
CID 23543902
ethyl 1-(furan-3-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
CID 162010756
1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 21081879
azane;chloromethane;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate
CID 159723981
1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 21081877

Frequently Asked Questions

What is the IUPAC name of bromomethylbenzene;ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone;tetrafluoride?
The IUPAC name of bromomethylbenzene;ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone;tetrafluoride (CID 159885058) is bromomethylbenzene;ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone;tetrafluoride.
What is the SMILES notation for bromomethylbenzene;ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone;tetrafluoride?
The canonical SMILES for bromomethylbenzene;ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone;tetrafluoride is BrCc1ccccc1.BrCc1ccccc1.BrCc1ccccc1.BrCc1ccccc1.CCOC(=O)c1c(Cl)c2ccccc2[nH]c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2[nH]c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O.O=C(c1cccs1)N1CCNCC1.[F-].[F-].[F-].[F-].
What is the InChIKey of bromomethylbenzene;ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone;tetrafluoride?
The InChIKey is NUAJHJSOEWRZEZ-UHFFFAOYSA-J. The full InChI is InChI=1S/C28H26FN3O4S.C21H21N3O4S.C12H10ClNO3.C9H12N2OS.4C7H7Br.4FH/c1-2-36-28(35)24-25(30-13-15-31(16-14-30)26(33)23-8-5-17-37-23)21-6-3-4-7-22(21)32(27(24)34)18-19-9-11-20(29)12-10-19;1-2-28-21(27)17-18(14-6-3-4-7-15(14)22-19(17)25)23-9-11-24(12-10-23)20(26)16-8-5-13-29-16;1-2-17-12(16)9-10(13)7-5-3-4-6-8(7)14-11(9)15;12-9(8-2-1-7-13-8)11-5-3-10-4-6-11;4*8-6-7-4-2-1-3-5-7;;;;/h3-12,17H,2,13-16,18H2,1H3;3-8,13H,2,9-12H2,1H3,(H,22,25);3-6H,2H2,1H3,(H,14,15);1-2,7,10H,3-6H2;4*1-5H,6H2;4*1H/p-4.
What are the key properties of bromomethylbenzene;ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone;tetrafluoride?
bromomethylbenzene;ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone;tetrafluoride has a molecular weight of 2139.16 g/mol, XLogP of 8.61, 17 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethylbenzene;ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone;tetrafluoride is sourced from PubChem (CID 159885058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).