6-fluoro-1-methyl-7-(4-methyl-1,4-diazepan-1-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid

C18H19F4N3O3 — CID 54410705

IUPAC6-fluoro-1-methyl-7-(4-methyl-1,4-diazepan-1-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCN1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C)c3c2C(F)(F)F)CC1
InChIInChI=1S/C18H19F4N3O3/c1-23-4-3-5-25(7-6-23)15-12(19)8-10-14(13(15)18(20,21)22)24(2)9-11(16(10)26)17(27)28/h8-9H,3-7H2,1-2H3,(H,27,28)
InChIKeyVTXMRIGKLGHLKU-UHFFFAOYSA-N
MW401.36 g/mol
LogP2.54
Rot. Bonds2

About 6-fluoro-1-methyl-7-(4-methyl-1,4-diazepan-1-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid

6-fluoro-1-methyl-7-(4-methyl-1,4-diazepan-1-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid (PubChem CID 54410705) has the molecular formula C18H19F4N3O3 and a molecular weight of 401.36 g/mol. Its IUPAC name is 6-fluoro-1-methyl-7-(4-methyl-1,4-diazepan-1-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1-methyl-7-(4-methyl-1,4-diazepan-1-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
PubChem CID54410705
Molecular FormulaC18H19F4N3O3
Molecular Weight401.36 g/mol
Exact Mass401.14
IUPAC Name6-fluoro-1-methyl-7-(4-methyl-1,4-diazepan-1-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCN1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C)c3c2C(F)(F)F)CC1
InChIInChI=1S/C18H19F4N3O3/c1-23-4-3-5-25(7-6-23)15-12(19)8-10-14(13(15)18(20,21)22)24(2)9-11(16(10)26)17(27)28/h8-9H,3-7H2,1-2H3,(H,27,28)
InChIKeyVTXMRIGKLGHLKU-UHFFFAOYSA-N
XLogP2.54
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-fluoro-1-methyl-7-(4-methyl-1,4-diazepan-1-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid with MolForge

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Related Compounds

6-fluoro-8-methoxy-1-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14071848
6-fluoro-1-methyl-7-[4-(2-methyl-3-sulfanylphenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 174442090
7-(azepan-1-yl)-8-chloro-6-fluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 25124186
6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3357
7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrochloride
CID 14576609
6-fluoro-1-(methylamino)-7-(4-methyl-1,4-diazepan-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 45259291
(12R)-7-fluoro-12-methyl-8-(4-methylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 76964231
7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;2-hydroxypropanoic acid
CID 46190776
6-fluoro-8-hydroxy-1-(1-hydroxypropan-2-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 170454882
(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 69478464
6-fluoro-1,8-dimethyl-7-[4-(2-methyliminopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 18337313
1-cyclopropyl-8-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 15622526

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-methyl-7-(4-methyl-1,4-diazepan-1-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-1-methyl-7-(4-methyl-1,4-diazepan-1-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid (CID 54410705) is 6-fluoro-1-methyl-7-(4-methyl-1,4-diazepan-1-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-1-methyl-7-(4-methyl-1,4-diazepan-1-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-1-methyl-7-(4-methyl-1,4-diazepan-1-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid is CN1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C)c3c2C(F)(F)F)CC1.
What is the InChIKey of 6-fluoro-1-methyl-7-(4-methyl-1,4-diazepan-1-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The InChIKey is VTXMRIGKLGHLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N3O3/c1-23-4-3-5-25(7-6-23)15-12(19)8-10-14(13(15)18(20,21)22)24(2)9-11(16(10)26)17(27)28/h8-9H,3-7H2,1-2H3,(H,27,28).
What are the key properties of 6-fluoro-1-methyl-7-(4-methyl-1,4-diazepan-1-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?
6-fluoro-1-methyl-7-(4-methyl-1,4-diazepan-1-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid has a molecular weight of 401.36 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-methyl-7-(4-methyl-1,4-diazepan-1-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 54410705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).