7-[3-(benzylideneamino)pyrrolidin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid

C27H21F2N3O3 — CID 14230010

IUPAC7-[3-(benzylideneamino)pyrrolidin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCC(/N=C/c4ccccc4)C3)c(F)cc2c1=O
InChIInChI=1S/C27H21F2N3O3/c28-18-6-8-20(9-7-18)32-16-22(27(34)35)26(33)21-12-23(29)25(13-24(21)32)31-11-10-19(15-31)30-14-17-4-2-1-3-5-17/h1-9,12-14,16,19H,10-11,15H2,(H,34,35)/b30-14+
InChIKeyCZVVZKDITPBYNT-AMVVHIIESA-N
MW473.48 g/mol
LogP4.66
Rot. Bonds5

About 7-[3-(benzylideneamino)pyrrolidin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid

7-[3-(benzylideneamino)pyrrolidin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 14230010) has the molecular formula C27H21F2N3O3 and a molecular weight of 473.48 g/mol. Its IUPAC name is 7-[3-(benzylideneamino)pyrrolidin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[3-(benzylideneamino)pyrrolidin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
PubChem CID14230010
Molecular FormulaC27H21F2N3O3
Molecular Weight473.48 g/mol
Exact Mass473.16
IUPAC Name7-[3-(benzylideneamino)pyrrolidin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCC(/N=C/c4ccccc4)C3)c(F)cc2c1=O
InChIInChI=1S/C27H21F2N3O3/c28-18-6-8-20(9-7-18)32-16-22(27(34)35)26(33)21-12-23(29)25(13-24(21)32)31-11-10-19(15-31)30-14-17-4-2-1-3-5-17/h1-9,12-14,16,19H,10-11,15H2,(H,34,35)/b30-14+
InChIKeyCZVVZKDITPBYNT-AMVVHIIESA-N
XLogP4.66
TPSA74.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-1-(4-fluorophenyl)-7-[3-[(4-methoxyphenyl)methylideneamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14230019
7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 10430164
6-fluoro-1-(4-fluorophenyl)-7-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 131699068
7-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 15140279
7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 14014825
1-(4-carboxyphenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 23878924
6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 15712690
1-(2,4-difluorophenyl)-7-[3-[(1S)-1-(dimethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 67913417
6-fluoro-1-(4-methoxyphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 10715814
1-(2,4-difluorophenyl)-6-fluoro-7-[(3R)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 54251230
7-[4-[4-(3,5-dichlorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 141343162
6-fluoro-1-(4-fluorophenyl)-7-[4-[4-(3-fluorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 141343138

Frequently Asked Questions

What is the IUPAC name of 7-[3-(benzylideneamino)pyrrolidin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[3-(benzylideneamino)pyrrolidin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid (CID 14230010) is 7-[3-(benzylideneamino)pyrrolidin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[3-(benzylideneamino)pyrrolidin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[3-(benzylideneamino)pyrrolidin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCC(/N=C/c4ccccc4)C3)c(F)cc2c1=O.
What is the InChIKey of 7-[3-(benzylideneamino)pyrrolidin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is CZVVZKDITPBYNT-AMVVHIIESA-N. The full InChI is InChI=1S/C27H21F2N3O3/c28-18-6-8-20(9-7-18)32-16-22(27(34)35)26(33)21-12-23(29)25(13-24(21)32)31-11-10-19(15-31)30-14-17-4-2-1-3-5-17/h1-9,12-14,16,19H,10-11,15H2,(H,34,35)/b30-14+.
What are the key properties of 7-[3-(benzylideneamino)pyrrolidin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid?
7-[3-(benzylideneamino)pyrrolidin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 473.48 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(benzylideneamino)pyrrolidin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 14230010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).