methyl 3-[(6-fluoroquinolin-4-yl)amino]-4-methylbenzoate

C18H15FN2O2 — CID 157042958

IUPACmethyl 3-[(6-fluoroquinolin-4-yl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(Nc2ccnc3ccc(F)cc23)c1
InChIInChI=1S/C18H15FN2O2/c1-11-3-4-12(18(22)23-2)9-17(11)21-16-7-8-20-15-6-5-13(19)10-14(15)16/h3-10H,1-2H3,(H,20,21)
InChIKeyPXAWGVWBEGWQFY-UHFFFAOYSA-N
MW310.33 g/mol
LogP4.21
Rot. Bonds3

About methyl 3-[(6-fluoroquinolin-4-yl)amino]-4-methylbenzoate

methyl 3-[(6-fluoroquinolin-4-yl)amino]-4-methylbenzoate (PubChem CID 157042958) has the molecular formula C18H15FN2O2 and a molecular weight of 310.33 g/mol. Its IUPAC name is methyl 3-[(6-fluoroquinolin-4-yl)amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(6-fluoroquinolin-4-yl)amino]-4-methylbenzoate
PubChem CID157042958
Molecular FormulaC18H15FN2O2
Molecular Weight310.33 g/mol
Exact Mass310.11
IUPAC Namemethyl 3-[(6-fluoroquinolin-4-yl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(Nc2ccnc3ccc(F)cc23)c1
InChIInChI=1S/C18H15FN2O2/c1-11-3-4-12(18(22)23-2)9-17(11)21-16-7-8-20-15-6-5-13(19)10-14(15)16/h3-10H,1-2H3,(H,20,21)
InChIKeyPXAWGVWBEGWQFY-UHFFFAOYSA-N
XLogP4.21
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(7-chloroquinolin-4-yl)amino]-4-methylbenzoate
CID 172907299
ethyl 4-[(6-fluoroquinolin-4-yl)amino]benzoate
CID 39850527
ethyl 4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylate
CID 58170411
ethanol;ethyl 4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylate;4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylic acid
CID 162050100
1-[2-[(6-fluoroquinolin-4-yl)amino]phenyl]ethanone
CID 39850737
methyl 4-(2-chloro-5-fluorophenyl)quinoline-6-carboxylate
CID 67961079
methyl 4-[(6-isocyanoquinolin-4-yl)amino]benzoate
CID 176585499
N-(2-ethylphenyl)-6-fluoroquinolin-4-amine
CID 39850754
methyl 4-(2,4-difluorophenyl)-3-methylquinoline-6-carboxylate
CID 67961008
methyl 3-[[6-(2,4-difluorophenyl)-2-pyridinyl]amino]-4-methylbenzoate
CID 67772794
N-(3,5-difluorophenyl)-6-fluoroquinolin-4-amine
CID 39850789
methyl 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylate
CID 157189950

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-fluoroquinolin-4-yl)amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(6-fluoroquinolin-4-yl)amino]-4-methylbenzoate (CID 157042958) is methyl 3-[(6-fluoroquinolin-4-yl)amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(6-fluoroquinolin-4-yl)amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(6-fluoroquinolin-4-yl)amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(Nc2ccnc3ccc(F)cc23)c1.
What is the InChIKey of methyl 3-[(6-fluoroquinolin-4-yl)amino]-4-methylbenzoate?
The InChIKey is PXAWGVWBEGWQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O2/c1-11-3-4-12(18(22)23-2)9-17(11)21-16-7-8-20-15-6-5-13(19)10-14(15)16/h3-10H,1-2H3,(H,20,21).
What are the key properties of methyl 3-[(6-fluoroquinolin-4-yl)amino]-4-methylbenzoate?
methyl 3-[(6-fluoroquinolin-4-yl)amino]-4-methylbenzoate has a molecular weight of 310.33 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-fluoroquinolin-4-yl)amino]-4-methylbenzoate is sourced from PubChem (CID 157042958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).