7-chloro-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;6-fluoro-7-[methyl-[(3-methylphenyl)methyl]amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;N-methyl-1-(3-methylphenyl)methanamine

C46H51ClF2N4O6 — CID 159776938

IUPAC7-chloro-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;6-fluoro-7-[methyl-[(3-methylphenyl)methyl]amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;N-methyl-1-(3-methylphenyl)methanamine
SMILESCC(C)Cn1cc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21.CNCc1cccc(C)c1.Cc1cccc(CN(C)c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC(C)C)c1
InChIInChI=1S/C23H25FN2O3.C14H13ClFNO3.C9H13N/c1-14(2)11-26-13-18(23(28)29)22(27)17-9-19(24)21(10-20(17)26)25(4)12-16-7-5-6-15(3)8-16;1-7(2)5-17-6-9(14(19)20)13(18)8-3-11(16)10(15)4-12(8)17;1-8-4-3-5-9(6-8)7-10-2/h5-10,13-14H,11-12H2,1-4H3,(H,28,29);3-4,6-7H,5H2,1-2H3,(H,19,20);3-6,10H,7H2,1-2H3
InChIKeyNGWCNJBRKCQFAJ-UHFFFAOYSA-N
MW829.38 g/mol
LogP9.30
Rot. Bonds11

About 7-chloro-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;6-fluoro-7-[methyl-[(3-methylphenyl)methyl]amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;N-methyl-1-(3-methylphenyl)methanamine

7-chloro-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;6-fluoro-7-[methyl-[(3-methylphenyl)methyl]amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;N-methyl-1-(3-methylphenyl)methanamine (PubChem CID 159776938) has the molecular formula C46H51ClF2N4O6 and a molecular weight of 829.38 g/mol. Its IUPAC name is 7-chloro-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;6-fluoro-7-[methyl-[(3-methylphenyl)methyl]amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;N-methyl-1-(3-methylphenyl)methanamine.

Molecular Properties

Compound Name7-chloro-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;6-fluoro-7-[methyl-[(3-methylphenyl)methyl]amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;N-methyl-1-(3-methylphenyl)methanamine
PubChem CID159776938
Molecular FormulaC46H51ClF2N4O6
Molecular Weight829.38 g/mol
Exact Mass828.35
IUPAC Name7-chloro-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;6-fluoro-7-[methyl-[(3-methylphenyl)methyl]amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;N-methyl-1-(3-methylphenyl)methanamine
SMILESCC(C)Cn1cc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21.CNCc1cccc(C)c1.Cc1cccc(CN(C)c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC(C)C)c1
InChIInChI=1S/C23H25FN2O3.C14H13ClFNO3.C9H13N/c1-14(2)11-26-13-18(23(28)29)22(27)17-9-19(24)21(10-20(17)26)25(4)12-16-7-5-6-15(3)8-16;1-7(2)5-17-6-9(14(19)20)13(18)8-3-11(16)10(15)4-12(8)17;1-8-4-3-5-9(6-8)7-10-2/h5-10,13-14H,11-12H2,1-4H3,(H,28,29);3-4,6-7H,5H2,1-2H3,(H,19,20);3-6,10H,7H2,1-2H3
InChIKeyNGWCNJBRKCQFAJ-UHFFFAOYSA-N
XLogP9.30
TPSA133.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.38
LogP ≤ 59.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-chloro-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;6-fluoro-7-[methyl-[(3-methylphenyl)methyl]amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;N-methyl-1-(3-methylphenyl)methanamine with MolForge

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Related Compounds

7-[(4-chlorophenyl)methyl-methylamino]-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
CID 121357089
3-acetyl-7-[benzyl(methyl)amino]-6-fluoro-1-(2-methylpropyl)quinolin-4-one
CID 158605748
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
7-chloro-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;6-fluoro-7-[methyl(oxan-4-ylmethyl)amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;N-methyl-1-(oxan-4-yl)methanamine
CID 158243328
3-acetyl-6-fluoro-1-(2-methylpropyl)-7-[methyl(thiophen-2-ylmethyl)amino]quinolin-4-one
CID 158399747
6-fluoro-7-[methyl(oxan-4-ylmethyl)amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
CID 121351892
3-acetyl-7-[benzyl(methyl)amino]-6-fluoro-1-propan-2-ylquinolin-4-one
CID 160948486
7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
CID 145086346
6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771935
7-chloro-6-fluoro-4-oxo-1-pentylquinoline-3-carboxylic acid
CID 70388176
3-chloro-N-methyl-2-(methylaminomethyl)-N-[(3-methylphenyl)methyl]aniline
CID 61411575
1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 143297468

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;6-fluoro-7-[methyl-[(3-methylphenyl)methyl]amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;N-methyl-1-(3-methylphenyl)methanamine?
The IUPAC name of 7-chloro-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;6-fluoro-7-[methyl-[(3-methylphenyl)methyl]amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;N-methyl-1-(3-methylphenyl)methanamine (CID 159776938) is 7-chloro-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;6-fluoro-7-[methyl-[(3-methylphenyl)methyl]amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;N-methyl-1-(3-methylphenyl)methanamine.
What is the SMILES notation for 7-chloro-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;6-fluoro-7-[methyl-[(3-methylphenyl)methyl]amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;N-methyl-1-(3-methylphenyl)methanamine?
The canonical SMILES for 7-chloro-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;6-fluoro-7-[methyl-[(3-methylphenyl)methyl]amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;N-methyl-1-(3-methylphenyl)methanamine is CC(C)Cn1cc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21.CNCc1cccc(C)c1.Cc1cccc(CN(C)c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC(C)C)c1.
What is the InChIKey of 7-chloro-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;6-fluoro-7-[methyl-[(3-methylphenyl)methyl]amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;N-methyl-1-(3-methylphenyl)methanamine?
The InChIKey is NGWCNJBRKCQFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3.C14H13ClFNO3.C9H13N/c1-14(2)11-26-13-18(23(28)29)22(27)17-9-19(24)21(10-20(17)26)25(4)12-16-7-5-6-15(3)8-16;1-7(2)5-17-6-9(14(19)20)13(18)8-3-11(16)10(15)4-12(8)17;1-8-4-3-5-9(6-8)7-10-2/h5-10,13-14H,11-12H2,1-4H3,(H,28,29);3-4,6-7H,5H2,1-2H3,(H,19,20);3-6,10H,7H2,1-2H3.
What are the key properties of 7-chloro-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;6-fluoro-7-[methyl-[(3-methylphenyl)methyl]amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;N-methyl-1-(3-methylphenyl)methanamine?
7-chloro-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;6-fluoro-7-[methyl-[(3-methylphenyl)methyl]amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;N-methyl-1-(3-methylphenyl)methanamine has a molecular weight of 829.38 g/mol, XLogP of 9.30, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;6-fluoro-7-[methyl-[(3-methylphenyl)methyl]amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;N-methyl-1-(3-methylphenyl)methanamine is sourced from PubChem (CID 159776938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).