6,8-difluoro-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid

C24H22F3N3O3 — CID 1208020

IUPAC6,8-difluoro-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(N3CCCC3)c(F)c2)c2c(F)c(N3CCCC3)c(F)cc2c1=O
InChIInChI=1S/C24H22F3N3O3/c25-17-11-14(5-6-19(17)28-7-1-2-8-28)30-13-16(24(32)33)23(31)15-12-18(26)22(20(27)21(15)30)29-9-3-4-10-29/h5-6,11-13H,1-4,7-10H2,(H,32,33)
InChIKeyWCOCTFOIDQDAOH-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.31
Rot. Bonds4

About 6,8-difluoro-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid

6,8-difluoro-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid (PubChem CID 1208020) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is 6,8-difluoro-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,8-difluoro-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid
PubChem CID1208020
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name6,8-difluoro-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(N3CCCC3)c(F)c2)c2c(F)c(N3CCCC3)c(F)cc2c1=O
InChIInChI=1S/C24H22F3N3O3/c25-17-11-14(5-6-19(17)28-7-1-2-8-28)30-13-16(24(32)33)23(31)15-12-18(26)22(20(27)21(15)30)29-9-3-4-10-29/h5-6,11-13H,1-4,7-10H2,(H,32,33)
InChIKeyWCOCTFOIDQDAOH-UHFFFAOYSA-N
XLogP4.31
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6,8-difluoro-4-oxo-1-phenyl-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 21290567
7-(5-chloro-1,3-dihydroisoindol-2-yl)-6,8-difluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 14795837
7-(azepan-1-yl)-8-chloro-6-fluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 25124186
1-(4-acetyloxyphenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropanoic acid
CID 70458152
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-chloro-4-(trifluoromethyl)phenyl]-6,8-difluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid
CID 134088732
6-fluoro-1-(2-fluoro-4-piperazin-1-ylphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 15712696
8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid
CID 58967215
8-[chloro(difluoro)methoxy]-7-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylic acid
CID 58967208
6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]-8-(trifluoromethoxy)quinoline-3-carboxylic acid
CID 58967119
2-amino-6,8-difluoro-1-methyl-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 139626025
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

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid?
The IUPAC name of 6,8-difluoro-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid (CID 1208020) is 6,8-difluoro-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid.
What is the SMILES notation for 6,8-difluoro-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid?
The canonical SMILES for 6,8-difluoro-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid is O=C(O)c1cn(-c2ccc(N3CCCC3)c(F)c2)c2c(F)c(N3CCCC3)c(F)cc2c1=O.
What is the InChIKey of 6,8-difluoro-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid?
The InChIKey is WCOCTFOIDQDAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c25-17-11-14(5-6-19(17)28-7-1-2-8-28)30-13-16(24(32)33)23(31)15-12-18(26)22(20(27)21(15)30)29-9-3-4-10-29/h5-6,11-13H,1-4,7-10H2,(H,32,33).
What are the key properties of 6,8-difluoro-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid?
6,8-difluoro-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid has a molecular weight of 457.45 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 1208020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).