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

C28H26FN3O3 — CID 146433459

IUPAC7-[3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid
SMILESNCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C28H26FN3O3/c29-24-12-22-25(13-26(24)31-11-10-19(14-30)16-31)32(17-23(27(22)33)28(34)35)15-18-6-8-21(9-7-18)20-4-2-1-3-5-20/h1-9,12-13,17,19H,10-11,14-16,30H2,(H,34,35)
InChIKeyLBZAFXDBSFAKFX-UHFFFAOYSA-N
MW471.53 g/mol
LogP4.34
Rot. Bonds6

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

7-[3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid (PubChem CID 146433459) has the molecular formula C28H26FN3O3 and a molecular weight of 471.53 g/mol. Its IUPAC name is 7-[3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid
PubChem CID146433459
Molecular FormulaC28H26FN3O3
Molecular Weight471.53 g/mol
Exact Mass471.20
IUPAC Name7-[3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid
SMILESNCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C28H26FN3O3/c29-24-12-22-25(13-26(24)31-11-10-19(14-30)16-31)32(17-23(27(22)33)28(34)35)15-18-6-8-21(9-7-18)20-4-2-1-3-5-20/h1-9,12-13,17,19H,10-11,14-16,30H2,(H,34,35)
InChIKeyLBZAFXDBSFAKFX-UHFFFAOYSA-N
XLogP4.34
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

7-(3-ethyl-4-propylpyrrolidin-1-yl)-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid
CID 134603882
ethane;7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid
CID 142372728
6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]-7-[[(3S)-pyrrolidin-3-yl]methylamino]quinoline-3-carboxylic acid
CID 146433531
6-fluoro-1-[(2-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 94674833
6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771935
8-ethenyl-7-(3-ethylpyrrolidin-1-yl)-6-fluoro-1-[(4-phenylphenyl)methyl]-3-prop-1-en-2-ylquinolin-4-one
CID 142372712
1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14072056
7-[3-(cyclopropylamino)pyrrolidin-1-yl]-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
CID 142638727
7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]quinoline-3-carboxylic acid
CID 146433594
7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid
CID 134814335
7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14795805
1-ethyl-6-fluoro-7-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 142486558

Frequently Asked Questions

What is the IUPAC name of 7-[3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid?
The IUPAC name of 7-[3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid (CID 146433459) is 7-[3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid.
What is the SMILES notation for 7-[3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid?
The canonical SMILES for 7-[3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid is NCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of 7-[3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid?
The InChIKey is LBZAFXDBSFAKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O3/c29-24-12-22-25(13-26(24)31-11-10-19(14-30)16-31)32(17-23(27(22)33)28(34)35)15-18-6-8-21(9-7-18)20-4-2-1-3-5-20/h1-9,12-13,17,19H,10-11,14-16,30H2,(H,34,35).
What are the key properties of 7-[3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid?
7-[3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid has a molecular weight of 471.53 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 146433459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).