(4-chlorophenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate

C30H28Cl2FN3O3 — CID 127052182

IUPAC(4-chlorophenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
SMILESCc1c(C(=O)OCc2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C30H28Cl2FN3O3/c1-19-28(30(38)39-18-21-5-9-23(32)10-6-21)29(37)24-15-25(33)27(35-13-11-34(2)12-14-35)16-26(24)36(19)17-20-3-7-22(31)8-4-20/h3-10,15-16H,11-14,17-18H2,1-2H3
InChIKeyQRMNZSCSVRJUCR-UHFFFAOYSA-N
MW568.48 g/mol
LogP5.91
Rot. Bonds6

About (4-chlorophenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate

(4-chlorophenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 127052182) has the molecular formula C30H28Cl2FN3O3 and a molecular weight of 568.48 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
PubChem CID127052182
Molecular FormulaC30H28Cl2FN3O3
Molecular Weight568.48 g/mol
Exact Mass567.15
IUPAC Name(4-chlorophenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
SMILESCc1c(C(=O)OCc2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C30H28Cl2FN3O3/c1-19-28(30(38)39-18-21-5-9-23(32)10-6-21)29(37)24-15-25(33)27(35-13-11-34(2)12-14-35)16-26(24)36(19)17-20-3-7-22(31)8-4-20/h3-10,15-16H,11-14,17-18H2,1-2H3
InChIKeyQRMNZSCSVRJUCR-UHFFFAOYSA-N
XLogP5.91
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.48
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-chlorophenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate with MolForge

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Related Compounds

(4-methylphenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;2-methylpropane
CID 143389921
ethyl 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 10431397
benzyl 6-fluoro-1-[4-(methoxymethoxy)phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 154061627
6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-(2,3,4-trifluorophenyl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 67868039
ethyl [1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] carbonate
CID 70471245
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-3-phenylmethoxyquinazoline-2,4-dione
CID 22632981
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 139222533
1-(3,4-difluorophenyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 14421180
5-[3-[1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]-5-phenylpentanoic acid
CID 24804373
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate
CID 23543902

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate (CID 127052182) is (4-chlorophenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate is Cc1c(C(=O)OCc2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The InChIKey is QRMNZSCSVRJUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2FN3O3/c1-19-28(30(38)39-18-21-5-9-23(32)10-6-21)29(37)24-15-25(33)27(35-13-11-34(2)12-14-35)16-26(24)36(19)17-20-3-7-22(31)8-4-20/h3-10,15-16H,11-14,17-18H2,1-2H3.
What are the key properties of (4-chlorophenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
(4-chlorophenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 568.48 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 127052182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).