6-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide

C22H19F4N3O2 — CID 121447880

IUPAC6-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide
SMILESCN(Cc1cc(F)c2c(c1)c(=O)c(C(N)=O)cn2-c1ccc(F)cc1)C1CC(F)(F)C1
InChIInChI=1S/C22H19F4N3O2/c1-28(15-8-22(25,26)9-15)10-12-6-16-19(18(24)7-12)29(11-17(20(16)30)21(27)31)14-4-2-13(23)3-5-14/h2-7,11,15H,8-10H2,1H3,(H2,27,31)
InChIKeyZTBVWYIXGDNPHU-UHFFFAOYSA-N
MW433.41 g/mol
LogP3.60
Rot. Bonds5

About 6-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide

6-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide (PubChem CID 121447880) has the molecular formula C22H19F4N3O2 and a molecular weight of 433.41 g/mol. Its IUPAC name is 6-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name6-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide
PubChem CID121447880
Molecular FormulaC22H19F4N3O2
Molecular Weight433.41 g/mol
Exact Mass433.14
IUPAC Name6-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide
SMILESCN(Cc1cc(F)c2c(c1)c(=O)c(C(N)=O)cn2-c1ccc(F)cc1)C1CC(F)(F)C1
InChIInChI=1S/C22H19F4N3O2/c1-28(15-8-22(25,26)9-15)10-12-6-16-19(18(24)7-12)29(11-17(20(16)30)21(27)31)14-4-2-13(23)3-5-14/h2-7,11,15H,8-10H2,1H3,(H2,27,31)
InChIKeyZTBVWYIXGDNPHU-UHFFFAOYSA-N
XLogP3.60
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide with MolForge

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Related Compounds

6-[(4,4-difluoropiperidin-1-yl)methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide
CID 121447936
6-fluoro-4-oxo-1-[4-(4-oxobutan-2-yl)phenyl]quinoline-3-carboxamide
CID 174667318
1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]-6-fluoro-4-oxoquinoline-3-carboxamide
CID 174655680
6-benzyl-1-(4-fluorophenyl)-4-oxopyridine-3-carboxamide
CID 54671478
8-[chloro(difluoro)methoxy]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 11498333
7-(5-chloro-1,3-dihydroisoindol-2-yl)-6,8-difluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 14795837
8-chloro-1-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 11635758
7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),11-pentaene-3-carboxamide
CID 146430241
1-ethyl-8-fluoro-6,7-dihydroxy-4-oxoquinoline-3-carboxamide
CID 90373252
1-(4-fluorophenyl)-4-oxo-7-pyridin-4-ylquinoline-3-carboxamide;methanesulfonic acid;hydrate
CID 88616639
7-[(1S,5S,6S)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 70207564
7-(6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 21475372

Frequently Asked Questions

What is the IUPAC name of 6-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide?
The IUPAC name of 6-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide (CID 121447880) is 6-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 6-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 6-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide is CN(Cc1cc(F)c2c(c1)c(=O)c(C(N)=O)cn2-c1ccc(F)cc1)C1CC(F)(F)C1.
What is the InChIKey of 6-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide?
The InChIKey is ZTBVWYIXGDNPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O2/c1-28(15-8-22(25,26)9-15)10-12-6-16-19(18(24)7-12)29(11-17(20(16)30)21(27)31)14-4-2-13(23)3-5-14/h2-7,11,15H,8-10H2,1H3,(H2,27,31).
What are the key properties of 6-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide?
6-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide has a molecular weight of 433.41 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3,3-difluorocyclobutyl)-methylamino]methyl]-8-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 121447880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).