1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid;1-benzyl-6-fluoro-7-[(3-methoxyphenyl)methyl-methylamino]-4-oxoquinoline-3-carboxylic acid;bromomethylbenzene;ethyl 1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate;ethyl 7-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate;1-(3-methoxyphenyl)-N-methylmethanamine

C90H78BrCl3F4N6O14 — CID 159051417

IUPAC1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid;1-benzyl-6-fluoro-7-[(3-methoxyphenyl)methyl-methylamino]-4-oxoquinoline-3-carboxylic acid;bromomethylbenzene;ethyl 1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate;ethyl 7-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate;1-(3-methoxyphenyl)-N-methylmethanamine
SMILESBrCc1ccccc1.CCOC(=O)c1c[nH]c2cc(Cl)c(F)cc2c1=O.CCOC(=O)c1cn(Cc2ccccc2)c2cc(Cl)c(F)cc2c1=O.CNCc1cccc(OC)c1.COc1cccc(CN(C)c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccccc2)c1.O=C(O)c1cn(Cc2ccccc2)c2cc(Cl)c(F)cc2c1=O
InChIInChI=1S/C26H23FN2O4.C19H15ClFNO3.C17H11ClFNO3.C12H9ClFNO3.C9H13NO.C7H7Br/c1-28(14-18-9-6-10-19(11-18)33-2)24-13-23-20(12-22(24)27)25(30)21(26(31)32)16-29(23)15-17-7-4-3-5-8-17;1-2-25-19(24)14-11-22(10-12-6-4-3-5-7-12)17-9-15(20)16(21)8-13(17)18(14)23;18-13-7-15-11(6-14(13)19)16(21)12(17(22)23)9-20(15)8-10-4-2-1-3-5-10;1-2-18-12(17)7-5-15-10-4-8(13)9(14)3-6(10)11(7)16;1-10-7-8-4-3-5-9(6-8)11-2;8-6-7-4-2-1-3-5-7/h3-13,16H,14-15H2,1-2H3,(H,31,32);3-9,11H,2,10H2,1H3;1-7,9H,8H2,(H,22,23);3-5H,2H2,1H3,(H,15,16);3-6,10H,7H2,1-2H3;1-5H,6H2
InChIKeyJXHUGJQOXVQDDG-UHFFFAOYSA-N
MW1729.90 g/mol
LogP18.58
Rot. Bonds20

About 1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid;1-benzyl-6-fluoro-7-[(3-methoxyphenyl)methyl-methylamino]-4-oxoquinoline-3-carboxylic acid;bromomethylbenzene;ethyl 1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate;ethyl 7-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate;1-(3-methoxyphenyl)-N-methylmethanamine

1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid;1-benzyl-6-fluoro-7-[(3-methoxyphenyl)methyl-methylamino]-4-oxoquinoline-3-carboxylic acid;bromomethylbenzene;ethyl 1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate;ethyl 7-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate;1-(3-methoxyphenyl)-N-methylmethanamine (PubChem CID 159051417) has the molecular formula C90H78BrCl3F4N6O14 and a molecular weight of 1729.90 g/mol. Its IUPAC name is 1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid;1-benzyl-6-fluoro-7-[(3-methoxyphenyl)methyl-methylamino]-4-oxoquinoline-3-carboxylic acid;bromomethylbenzene;ethyl 1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate;ethyl 7-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate;1-(3-methoxyphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid;1-benzyl-6-fluoro-7-[(3-methoxyphenyl)methyl-methylamino]-4-oxoquinoline-3-carboxylic acid;bromomethylbenzene;ethyl 1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate;ethyl 7-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate;1-(3-methoxyphenyl)-N-methylmethanamine
PubChem CID159051417
Molecular FormulaC90H78BrCl3F4N6O14
Molecular Weight1729.90 g/mol
Exact Mass1726.38
IUPAC Name1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid;1-benzyl-6-fluoro-7-[(3-methoxyphenyl)methyl-methylamino]-4-oxoquinoline-3-carboxylic acid;bromomethylbenzene;ethyl 1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate;ethyl 7-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate;1-(3-methoxyphenyl)-N-methylmethanamine
SMILESBrCc1ccccc1.CCOC(=O)c1c[nH]c2cc(Cl)c(F)cc2c1=O.CCOC(=O)c1cn(Cc2ccccc2)c2cc(Cl)c(F)cc2c1=O.CNCc1cccc(OC)c1.COc1cccc(CN(C)c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccccc2)c1.O=C(O)c1cn(Cc2ccccc2)c2cc(Cl)c(F)cc2c1=O
InChIInChI=1S/C26H23FN2O4.C19H15ClFNO3.C17H11ClFNO3.C12H9ClFNO3.C9H13NO.C7H7Br/c1-28(14-18-9-6-10-19(11-18)33-2)24-13-23-20(12-22(24)27)25(30)21(26(31)32)16-29(23)15-17-7-4-3-5-8-17;1-2-25-19(24)14-11-22(10-12-6-4-3-5-7-12)17-9-15(20)16(21)8-13(17)18(14)23;18-13-7-15-11(6-14(13)19)16(21)12(17(22)23)9-20(15)8-10-4-2-1-3-5-10;1-2-18-12(17)7-5-15-10-4-8(13)9(14)3-6(10)11(7)16;1-10-7-8-4-3-5-9(6-8)11-2;8-6-7-4-2-1-3-5-7/h3-13,16H,14-15H2,1-2H3,(H,31,32);3-9,11H,2,10H2,1H3;1-7,9H,8H2,(H,22,23);3-5H,2H2,1H3,(H,15,16);3-6,10H,7H2,1-2H3;1-5H,6H2
InChIKeyJXHUGJQOXVQDDG-UHFFFAOYSA-N
XLogP18.58
TPSA259.79 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001729.90
LogP ≤ 518.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid;1-benzyl-6-fluoro-7-[(3-methoxyphenyl)methyl-methylamino]-4-oxoquinoline-3-carboxylic acid;bromomethylbenzene;ethyl 1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate;ethyl 7-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate;1-(3-methoxyphenyl)-N-methylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid;1-benzyl-6-fluoro-7-[(3-methoxyphenyl)methyl-methylamino]-4-oxoquinoline-3-carboxylic acid;bromomethylbenzene;ethyl 1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate;ethyl 7-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate;1-(3-methoxyphenyl)-N-methylmethanamine?
The IUPAC name of 1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid;1-benzyl-6-fluoro-7-[(3-methoxyphenyl)methyl-methylamino]-4-oxoquinoline-3-carboxylic acid;bromomethylbenzene;ethyl 1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate;ethyl 7-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate;1-(3-methoxyphenyl)-N-methylmethanamine (CID 159051417) is 1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid;1-benzyl-6-fluoro-7-[(3-methoxyphenyl)methyl-methylamino]-4-oxoquinoline-3-carboxylic acid;bromomethylbenzene;ethyl 1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate;ethyl 7-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate;1-(3-methoxyphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid;1-benzyl-6-fluoro-7-[(3-methoxyphenyl)methyl-methylamino]-4-oxoquinoline-3-carboxylic acid;bromomethylbenzene;ethyl 1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate;ethyl 7-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate;1-(3-methoxyphenyl)-N-methylmethanamine?
The canonical SMILES for 1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid;1-benzyl-6-fluoro-7-[(3-methoxyphenyl)methyl-methylamino]-4-oxoquinoline-3-carboxylic acid;bromomethylbenzene;ethyl 1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate;ethyl 7-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate;1-(3-methoxyphenyl)-N-methylmethanamine is BrCc1ccccc1.CCOC(=O)c1c[nH]c2cc(Cl)c(F)cc2c1=O.CCOC(=O)c1cn(Cc2ccccc2)c2cc(Cl)c(F)cc2c1=O.CNCc1cccc(OC)c1.COc1cccc(CN(C)c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccccc2)c1.O=C(O)c1cn(Cc2ccccc2)c2cc(Cl)c(F)cc2c1=O.
What is the InChIKey of 1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid;1-benzyl-6-fluoro-7-[(3-methoxyphenyl)methyl-methylamino]-4-oxoquinoline-3-carboxylic acid;bromomethylbenzene;ethyl 1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate;ethyl 7-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate;1-(3-methoxyphenyl)-N-methylmethanamine?
The InChIKey is JXHUGJQOXVQDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4.C19H15ClFNO3.C17H11ClFNO3.C12H9ClFNO3.C9H13NO.C7H7Br/c1-28(14-18-9-6-10-19(11-18)33-2)24-13-23-20(12-22(24)27)25(30)21(26(31)32)16-29(23)15-17-7-4-3-5-8-17;1-2-25-19(24)14-11-22(10-12-6-4-3-5-7-12)17-9-15(20)16(21)8-13(17)18(14)23;18-13-7-15-11(6-14(13)19)16(21)12(17(22)23)9-20(15)8-10-4-2-1-3-5-10;1-2-18-12(17)7-5-15-10-4-8(13)9(14)3-6(10)11(7)16;1-10-7-8-4-3-5-9(6-8)11-2;8-6-7-4-2-1-3-5-7/h3-13,16H,14-15H2,1-2H3,(H,31,32);3-9,11H,2,10H2,1H3;1-7,9H,8H2,(H,22,23);3-5H,2H2,1H3,(H,15,16);3-6,10H,7H2,1-2H3;1-5H,6H2.
What are the key properties of 1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid;1-benzyl-6-fluoro-7-[(3-methoxyphenyl)methyl-methylamino]-4-oxoquinoline-3-carboxylic acid;bromomethylbenzene;ethyl 1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate;ethyl 7-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate;1-(3-methoxyphenyl)-N-methylmethanamine?
1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid;1-benzyl-6-fluoro-7-[(3-methoxyphenyl)methyl-methylamino]-4-oxoquinoline-3-carboxylic acid;bromomethylbenzene;ethyl 1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate;ethyl 7-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate;1-(3-methoxyphenyl)-N-methylmethanamine has a molecular weight of 1729.90 g/mol, XLogP of 18.58, 20 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid;1-benzyl-6-fluoro-7-[(3-methoxyphenyl)methyl-methylamino]-4-oxoquinoline-3-carboxylic acid;bromomethylbenzene;ethyl 1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate;ethyl 7-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate;1-(3-methoxyphenyl)-N-methylmethanamine is sourced from PubChem (CID 159051417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).