6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]-7-[[(3S)-pyrrolidin-3-yl]methylamino]quinoline-3-carboxylic acid

C28H26FN3O3 — CID 146433531

IUPAC6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]-7-[[(3S)-pyrrolidin-3-yl]methylamino]quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-c3ccccc3)cc2)c2cc(NC[C@H]3CCNC3)c(F)cc2c1=O
InChIInChI=1S/C28H26FN3O3/c29-24-12-22-26(13-25(24)31-15-19-10-11-30-14-19)32(17-23(27(22)33)28(34)35)16-18-6-8-21(9-7-18)20-4-2-1-3-5-20/h1-9,12-13,17,19,30-31H,10-11,14-16H2,(H,34,35)/t19-/m0/s1
InChIKeyOZHZTYXGXJDIGE-IBGZPJMESA-N
MW471.53 g/mol
LogP4.58
Rot. Bonds7

About 6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]-7-[[(3S)-pyrrolidin-3-yl]methylamino]quinoline-3-carboxylic acid

6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]-7-[[(3S)-pyrrolidin-3-yl]methylamino]quinoline-3-carboxylic acid (PubChem CID 146433531) has the molecular formula C28H26FN3O3 and a molecular weight of 471.53 g/mol. Its IUPAC name is 6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]-7-[[(3S)-pyrrolidin-3-yl]methylamino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]-7-[[(3S)-pyrrolidin-3-yl]methylamino]quinoline-3-carboxylic acid
PubChem CID146433531
Molecular FormulaC28H26FN3O3
Molecular Weight471.53 g/mol
Exact Mass471.20
IUPAC Name6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]-7-[[(3S)-pyrrolidin-3-yl]methylamino]quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-c3ccccc3)cc2)c2cc(NC[C@H]3CCNC3)c(F)cc2c1=O
InChIInChI=1S/C28H26FN3O3/c29-24-12-22-26(13-25(24)31-15-19-10-11-30-14-19)32(17-23(27(22)33)28(34)35)16-18-6-8-21(9-7-18)20-4-2-1-3-5-20/h1-9,12-13,17,19,30-31H,10-11,14-16H2,(H,34,35)/t19-/m0/s1
InChIKeyOZHZTYXGXJDIGE-IBGZPJMESA-N
XLogP4.58
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]-7-[[(3S)-pyrrolidin-3-yl]methylamino]quinoline-3-carboxylic acid with MolForge

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Related Compounds

7-[3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid
CID 146433459
6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771935
7-(3-ethyl-4-propylpyrrolidin-1-yl)-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid
CID 134603882
7-(2-aminoethylamino)-1-benzyl-4-oxoquinoline-3-carboxylic acid
CID 18448975
ethane;7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid
CID 142372728
4-oxo-1-(piperidin-4-ylmethyl)quinoline-3-carboxylic acid
CID 71734321
1-ethyl-6-fluoro-7-(hydroxyamino)-4-oxoquinoline-3-carboxylic acid
CID 14148324
2-[(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)amino]ethylazanium
CID 118985532
4-phenyl-N-(pyrrolidin-3-ylmethyl)aniline
CID 63006481
1-[(4-bromophenyl)methyl]-7-(diethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 94674233
6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 94674258
6-amino-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 118706084

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]-7-[[(3S)-pyrrolidin-3-yl]methylamino]quinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]-7-[[(3S)-pyrrolidin-3-yl]methylamino]quinoline-3-carboxylic acid (CID 146433531) is 6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]-7-[[(3S)-pyrrolidin-3-yl]methylamino]quinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]-7-[[(3S)-pyrrolidin-3-yl]methylamino]quinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]-7-[[(3S)-pyrrolidin-3-yl]methylamino]quinoline-3-carboxylic acid is O=C(O)c1cn(Cc2ccc(-c3ccccc3)cc2)c2cc(NC[C@H]3CCNC3)c(F)cc2c1=O.
What is the InChIKey of 6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]-7-[[(3S)-pyrrolidin-3-yl]methylamino]quinoline-3-carboxylic acid?
The InChIKey is OZHZTYXGXJDIGE-IBGZPJMESA-N. The full InChI is InChI=1S/C28H26FN3O3/c29-24-12-22-26(13-25(24)31-15-19-10-11-30-14-19)32(17-23(27(22)33)28(34)35)16-18-6-8-21(9-7-18)20-4-2-1-3-5-20/h1-9,12-13,17,19,30-31H,10-11,14-16H2,(H,34,35)/t19-/m0/s1.
What are the key properties of 6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]-7-[[(3S)-pyrrolidin-3-yl]methylamino]quinoline-3-carboxylic acid?
6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]-7-[[(3S)-pyrrolidin-3-yl]methylamino]quinoline-3-carboxylic acid has a molecular weight of 471.53 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]-7-[[(3S)-pyrrolidin-3-yl]methylamino]quinoline-3-carboxylic acid is sourced from PubChem (CID 146433531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).