ethyl 1-[(4-fluorophenyl)methyl]-4-oxo-6-(pyrrolidine-2-carbonylamino)quinoline-3-carboxylate

C24H24FN3O4 — CID 110189080

IUPACethyl 1-[(4-fluorophenyl)methyl]-4-oxo-6-(pyrrolidine-2-carbonylamino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(NC(=O)C3CCCN3)cc2c1=O
InChIInChI=1S/C24H24FN3O4/c1-2-32-24(31)19-14-28(13-15-5-7-16(25)8-6-15)21-10-9-17(12-18(21)22(19)29)27-23(30)20-4-3-11-26-20/h5-10,12,14,20,26H,2-4,11,13H2,1H3,(H,27,30)
InChIKeyQDAHVYAHBRBWMR-UHFFFAOYSA-N
MW437.47 g/mol
LogP3.06
Rot. Bonds6

About ethyl 1-[(4-fluorophenyl)methyl]-4-oxo-6-(pyrrolidine-2-carbonylamino)quinoline-3-carboxylate

ethyl 1-[(4-fluorophenyl)methyl]-4-oxo-6-(pyrrolidine-2-carbonylamino)quinoline-3-carboxylate (PubChem CID 110189080) has the molecular formula C24H24FN3O4 and a molecular weight of 437.47 g/mol. Its IUPAC name is ethyl 1-[(4-fluorophenyl)methyl]-4-oxo-6-(pyrrolidine-2-carbonylamino)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-fluorophenyl)methyl]-4-oxo-6-(pyrrolidine-2-carbonylamino)quinoline-3-carboxylate
PubChem CID110189080
Molecular FormulaC24H24FN3O4
Molecular Weight437.47 g/mol
Exact Mass437.18
IUPAC Nameethyl 1-[(4-fluorophenyl)methyl]-4-oxo-6-(pyrrolidine-2-carbonylamino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(NC(=O)C3CCCN3)cc2c1=O
InChIInChI=1S/C24H24FN3O4/c1-2-32-24(31)19-14-28(13-15-5-7-16(25)8-6-15)21-10-9-17(12-18(21)22(19)29)27-23(30)20-4-3-11-26-20/h5-10,12,14,20,26H,2-4,11,13H2,1H3,(H,27,30)
InChIKeyQDAHVYAHBRBWMR-UHFFFAOYSA-N
XLogP3.06
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-2,4-dioxobutanoate
CID 91936272
ethyl 1-[(3-bromophenyl)methyl]-6-fluoro-4-oxoquinoline-3-carboxylate
CID 94674240
ethyl 6-methyl-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate
CID 143904177
ethyl 6-iodo-4-oxo-1-[[(3R)-piperidin-3-yl]methyl]quinoline-3-carboxylate
CID 59415796
ethyl N-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]carbamate
CID 61179472
ethyl 7-fluoro-1-[(3-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 53418933
(2S)-N-(9-ethylcarbazol-3-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 119262851
6-amino-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 118706084
ethyl 4-(azepane-2-carbonylamino)benzoate
CID 64564434
N-[4-(ethoxymethyl)phenyl]pyrrolidine-2-carboxamide
CID 71987055
6-fluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carbohydrazide
CID 97032790
(2S)-N-(4-fluoro-3-methylphenyl)pyrrolidine-2-carboxamide
CID 62812681

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-4-oxo-6-(pyrrolidine-2-carbonylamino)quinoline-3-carboxylate?
The IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-4-oxo-6-(pyrrolidine-2-carbonylamino)quinoline-3-carboxylate (CID 110189080) is ethyl 1-[(4-fluorophenyl)methyl]-4-oxo-6-(pyrrolidine-2-carbonylamino)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-fluorophenyl)methyl]-4-oxo-6-(pyrrolidine-2-carbonylamino)quinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-fluorophenyl)methyl]-4-oxo-6-(pyrrolidine-2-carbonylamino)quinoline-3-carboxylate is CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(NC(=O)C3CCCN3)cc2c1=O.
What is the InChIKey of ethyl 1-[(4-fluorophenyl)methyl]-4-oxo-6-(pyrrolidine-2-carbonylamino)quinoline-3-carboxylate?
The InChIKey is QDAHVYAHBRBWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O4/c1-2-32-24(31)19-14-28(13-15-5-7-16(25)8-6-15)21-10-9-17(12-18(21)22(19)29)27-23(30)20-4-3-11-26-20/h5-10,12,14,20,26H,2-4,11,13H2,1H3,(H,27,30).
What are the key properties of ethyl 1-[(4-fluorophenyl)methyl]-4-oxo-6-(pyrrolidine-2-carbonylamino)quinoline-3-carboxylate?
ethyl 1-[(4-fluorophenyl)methyl]-4-oxo-6-(pyrrolidine-2-carbonylamino)quinoline-3-carboxylate has a molecular weight of 437.47 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-fluorophenyl)methyl]-4-oxo-6-(pyrrolidine-2-carbonylamino)quinoline-3-carboxylate is sourced from PubChem (CID 110189080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).