ethyl 5-amino-1-benzyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate

C20H18F2N2O4 — CID 59002850

IUPACethyl 5-amino-1-benzyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)c2c(OC)c(F)c(F)c(N)c2c1=O
InChIInChI=1S/C20H18F2N2O4/c1-3-28-20(26)12-10-24(9-11-7-5-4-6-8-11)17-13(18(12)25)16(23)14(21)15(22)19(17)27-2/h4-8,10H,3,9,23H2,1-2H3
InChIKeyHXBXRELRXURVRJ-UHFFFAOYSA-N
MW388.37 g/mol
LogP3.10
Rot. Bonds5

About ethyl 5-amino-1-benzyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate

ethyl 5-amino-1-benzyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate (PubChem CID 59002850) has the molecular formula C20H18F2N2O4 and a molecular weight of 388.37 g/mol. Its IUPAC name is ethyl 5-amino-1-benzyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-benzyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
PubChem CID59002850
Molecular FormulaC20H18F2N2O4
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Nameethyl 5-amino-1-benzyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)c2c(OC)c(F)c(F)c(N)c2c1=O
InChIInChI=1S/C20H18F2N2O4/c1-3-28-20(26)12-10-24(9-11-7-5-4-6-8-11)17-13(18(12)25)16(23)14(21)15(22)19(17)27-2/h4-8,10H,3,9,23H2,1-2H3
InChIKeyHXBXRELRXURVRJ-UHFFFAOYSA-N
XLogP3.10
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 5-amino-1-benzyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 1-benzyl-5,6-dimethyl-4-oxo-7-phenylpyrrolo[3,4-b]pyridine-3-carboxylate
CID 13466067
ethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10834539
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 122188100
ethyl 5-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylate
CID 71734506
ethyl 5,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
CID 68559575
ethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate
CID 118585777
ethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10765548
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
ethyl 7-fluoro-1-[(3-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 53418933
ethyl 4-acetyl-3-amino-1-benzylpyrrole-2-carboxylate
CID 71076417
ethyl 6-amino-7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methoxy-5-nitro-4-oxoquinoline-3-carboxylate
CID 67271602
ethyl 1-[(4-bromophenyl)methyl]-5-fluoro-4-oxoquinoline-3-carboxylate
CID 135072615

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-benzyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 5-amino-1-benzyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate (CID 59002850) is ethyl 5-amino-1-benzyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-benzyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 5-amino-1-benzyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(Cc2ccccc2)c2c(OC)c(F)c(F)c(N)c2c1=O.
What is the InChIKey of ethyl 5-amino-1-benzyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate?
The InChIKey is HXBXRELRXURVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O4/c1-3-28-20(26)12-10-24(9-11-7-5-4-6-8-11)17-13(18(12)25)16(23)14(21)15(22)19(17)27-2/h4-8,10H,3,9,23H2,1-2H3.
What are the key properties of ethyl 5-amino-1-benzyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate?
ethyl 5-amino-1-benzyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate has a molecular weight of 388.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-benzyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 59002850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).