6,8-difluoro-1-[3-fluoro-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

C31H34F3N3O4 — CID 1208037

IUPAC6,8-difluoro-1-[3-fluoro-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(O[C@@H]5C[C@@H]6CC[C@@]5(C)C6(C)C)c(F)c4)c3c2F)CC1
InChIInChI=1S/C31H34F3N3O4/c1-30(2)17-7-8-31(30,3)24(13-17)41-23-6-5-18(14-21(23)32)37-16-20(29(39)40)28(38)19-15-22(33)27(25(34)26(19)37)36-11-9-35(4)10-12-36/h5-6,14-17,24H,7-13H2,1-4H3,(H,39,40)/t17-,24+,31+/m0/s1
InChIKeyOXYVIWLLSXQJPD-VWWUHSKFSA-N
MW569.62 g/mol
LogP5.45
Rot. Bonds5

About 6,8-difluoro-1-[3-fluoro-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

6,8-difluoro-1-[3-fluoro-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 1208037) has the molecular formula C31H34F3N3O4 and a molecular weight of 569.62 g/mol. Its IUPAC name is 6,8-difluoro-1-[3-fluoro-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,8-difluoro-1-[3-fluoro-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID1208037
Molecular FormulaC31H34F3N3O4
Molecular Weight569.62 g/mol
Exact Mass569.25
IUPAC Name6,8-difluoro-1-[3-fluoro-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(O[C@@H]5C[C@@H]6CC[C@@]5(C)C6(C)C)c(F)c4)c3c2F)CC1
InChIInChI=1S/C31H34F3N3O4/c1-30(2)17-7-8-31(30,3)24(13-17)41-23-6-5-18(14-21(23)32)37-16-20(29(39)40)28(38)19-15-22(33)27(25(34)26(19)37)36-11-9-35(4)10-12-36/h5-6,14-17,24H,7-13H2,1-4H3,(H,39,40)/t17-,24+,31+/m0/s1
InChIKeyOXYVIWLLSXQJPD-VWWUHSKFSA-N
XLogP5.45
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6,8-difluoro-1-[3-fluoro-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-acetyloxyphenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropanoic acid
CID 70458152
6,8-difluoro-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 1208020
6,8-difluoro-4-oxo-1-phenyl-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 21290567
6-fluoro-8-methoxy-1-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14071848
6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3357
(2S)-7-fluoro-3-hydroxy-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 170454874
(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
(3R)-7-fluoro-2,2,3-trimethyl-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 22846501
1-cyclopropyl-8-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 15622526
7-(5-chloro-1,3-dihydroisoindol-2-yl)-6,8-difluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 14795837
(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
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 23178753

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-1-[3-fluoro-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6,8-difluoro-1-[3-fluoro-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (CID 1208037) is 6,8-difluoro-1-[3-fluoro-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6,8-difluoro-1-[3-fluoro-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6,8-difluoro-1-[3-fluoro-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(O[C@@H]5C[C@@H]6CC[C@@]5(C)C6(C)C)c(F)c4)c3c2F)CC1.
What is the InChIKey of 6,8-difluoro-1-[3-fluoro-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is OXYVIWLLSXQJPD-VWWUHSKFSA-N. The full InChI is InChI=1S/C31H34F3N3O4/c1-30(2)17-7-8-31(30,3)24(13-17)41-23-6-5-18(14-21(23)32)37-16-20(29(39)40)28(38)19-15-22(33)27(25(34)26(19)37)36-11-9-35(4)10-12-36/h5-6,14-17,24H,7-13H2,1-4H3,(H,39,40)/t17-,24+,31+/m0/s1.
What are the key properties of 6,8-difluoro-1-[3-fluoro-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
6,8-difluoro-1-[3-fluoro-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 569.62 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-1-[3-fluoro-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 1208037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).