2-[1-[[4-(aminomethyl)phenyl]methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid

C19H17FN2O3 — CID 174604292

IUPAC2-[1-[[4-(aminomethyl)phenyl]methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid
SMILESNCc1ccc(Cn2cc(CC(=O)O)c(=O)c3cc(F)ccc32)cc1
InChIInChI=1S/C19H17FN2O3/c20-15-5-6-17-16(8-15)19(25)14(7-18(23)24)11-22(17)10-13-3-1-12(9-21)2-4-13/h1-6,8,11H,7,9-10,21H2,(H,23,24)
InChIKeyMHFHFBFYSXBMHL-UHFFFAOYSA-N
MW340.35 g/mol
LogP2.27
Rot. Bonds5

About 2-[1-[[4-(aminomethyl)phenyl]methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid

2-[1-[[4-(aminomethyl)phenyl]methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid (PubChem CID 174604292) has the molecular formula C19H17FN2O3 and a molecular weight of 340.35 g/mol. Its IUPAC name is 2-[1-[[4-(aminomethyl)phenyl]methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(aminomethyl)phenyl]methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid
PubChem CID174604292
Molecular FormulaC19H17FN2O3
Molecular Weight340.35 g/mol
Exact Mass340.12
IUPAC Name2-[1-[[4-(aminomethyl)phenyl]methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid
SMILESNCc1ccc(Cn2cc(CC(=O)O)c(=O)c3cc(F)ccc32)cc1
InChIInChI=1S/C19H17FN2O3/c20-15-5-6-17-16(8-15)19(25)14(7-18(23)24)11-22(17)10-13-3-1-12(9-21)2-4-13/h1-6,8,11H,7,9-10,21H2,(H,23,24)
InChIKeyMHFHFBFYSXBMHL-UHFFFAOYSA-N
XLogP2.27
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-fluoro-1-[(2-fluorophenyl)methyl]-4-oxoquinolin-3-yl]acetic acid
CID 45274855
2-(1-benzyl-4-oxoquinolin-3-yl)acetic acid
CID 45275194
6-amino-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 118706084
6-fluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carbohydrazide
CID 97032790
6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 94674258
6-fluoro-4-oxo-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]quinoline-3-carboxylic acid
CID 56771912
(2S)-1-(1-benzyl-5-fluoroindol-3-yl)propan-2-amine
CID 41063932
2-[1-benzyl-5-[3-[3-[(4-fluorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
CID 122183561
6-fluoro-1-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 20874575
ethyl 1-[(3-bromophenyl)methyl]-6-fluoro-4-oxoquinoline-3-carboxylate
CID 94674240
6-fluoro-3-(4-fluorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2137247
3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid
CID 43825874

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(aminomethyl)phenyl]methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(aminomethyl)phenyl]methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid (CID 174604292) is 2-[1-[[4-(aminomethyl)phenyl]methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(aminomethyl)phenyl]methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(aminomethyl)phenyl]methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid is NCc1ccc(Cn2cc(CC(=O)O)c(=O)c3cc(F)ccc32)cc1.
What is the InChIKey of 2-[1-[[4-(aminomethyl)phenyl]methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid?
The InChIKey is MHFHFBFYSXBMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3/c20-15-5-6-17-16(8-15)19(25)14(7-18(23)24)11-22(17)10-13-3-1-12(9-21)2-4-13/h1-6,8,11H,7,9-10,21H2,(H,23,24).
What are the key properties of 2-[1-[[4-(aminomethyl)phenyl]methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid?
2-[1-[[4-(aminomethyl)phenyl]methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid has a molecular weight of 340.35 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(aminomethyl)phenyl]methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid is sourced from PubChem (CID 174604292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).