ethyl 1-[acetyl(methyl)amino]-6,7-difluoro-4-oxo-8-phenylmethoxyquinoline-3-carboxylate

C22H20F2N2O5 — CID 139603816

IUPACethyl 1-[acetyl(methyl)amino]-6,7-difluoro-4-oxo-8-phenylmethoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(N(C)C(C)=O)c2c(OCc3ccccc3)c(F)c(F)cc2c1=O
InChIInChI=1S/C22H20F2N2O5/c1-4-30-22(29)16-11-26(25(3)13(2)27)19-15(20(16)28)10-17(23)18(24)21(19)31-12-14-8-6-5-7-9-14/h5-11H,4,12H2,1-3H3
InChIKeyBLCCSXQZVBIPOE-UHFFFAOYSA-N
MW430.41 g/mol
LogP3.15
Rot. Bonds6

About ethyl 1-[acetyl(methyl)amino]-6,7-difluoro-4-oxo-8-phenylmethoxyquinoline-3-carboxylate

ethyl 1-[acetyl(methyl)amino]-6,7-difluoro-4-oxo-8-phenylmethoxyquinoline-3-carboxylate (PubChem CID 139603816) has the molecular formula C22H20F2N2O5 and a molecular weight of 430.41 g/mol. Its IUPAC name is ethyl 1-[acetyl(methyl)amino]-6,7-difluoro-4-oxo-8-phenylmethoxyquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[acetyl(methyl)amino]-6,7-difluoro-4-oxo-8-phenylmethoxyquinoline-3-carboxylate
PubChem CID139603816
Molecular FormulaC22H20F2N2O5
Molecular Weight430.41 g/mol
Exact Mass430.13
IUPAC Nameethyl 1-[acetyl(methyl)amino]-6,7-difluoro-4-oxo-8-phenylmethoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(N(C)C(C)=O)c2c(OCc3ccccc3)c(F)c(F)cc2c1=O
InChIInChI=1S/C22H20F2N2O5/c1-4-30-22(29)16-11-26(25(3)13(2)27)19-15(20(16)28)10-17(23)18(24)21(19)31-12-14-8-6-5-7-9-14/h5-11H,4,12H2,1-3H3
InChIKeyBLCCSXQZVBIPOE-UHFFFAOYSA-N
XLogP3.15
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6,7,8-trifluoro-1-[hydroxymethyl(methyl)amino]-4-oxoquinoline-3-carboxylate
CID 11067470
ethyl 6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylate
CID 22369284
ethyl 1-acetamido-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 141213468
ethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10834539
ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
CID 141456927
benzyl 6,7-difluoro-8-hydroxy-1-(methylamino)-4-oxoquinoline-3-carboxylate
CID 19853338
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
ethyl 3,5-difluoro-2-iodo-4-phenylmethoxybenzoate
CID 137378527
diethyl 2-(3-ethoxycarbonyl-6,8-difluoro-4-oxo-1-phenylquinolin-7-yl)propanedioate
CID 22167213
ethyl 1-(3-chloroprop-1-en-2-yl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15094162
ethyl 7-fluoro-2-methylidene-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 10480187
ethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10765548

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[acetyl(methyl)amino]-6,7-difluoro-4-oxo-8-phenylmethoxyquinoline-3-carboxylate?
The IUPAC name of ethyl 1-[acetyl(methyl)amino]-6,7-difluoro-4-oxo-8-phenylmethoxyquinoline-3-carboxylate (CID 139603816) is ethyl 1-[acetyl(methyl)amino]-6,7-difluoro-4-oxo-8-phenylmethoxyquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[acetyl(methyl)amino]-6,7-difluoro-4-oxo-8-phenylmethoxyquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[acetyl(methyl)amino]-6,7-difluoro-4-oxo-8-phenylmethoxyquinoline-3-carboxylate is CCOC(=O)c1cn(N(C)C(C)=O)c2c(OCc3ccccc3)c(F)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-[acetyl(methyl)amino]-6,7-difluoro-4-oxo-8-phenylmethoxyquinoline-3-carboxylate?
The InChIKey is BLCCSXQZVBIPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O5/c1-4-30-22(29)16-11-26(25(3)13(2)27)19-15(20(16)28)10-17(23)18(24)21(19)31-12-14-8-6-5-7-9-14/h5-11H,4,12H2,1-3H3.
What are the key properties of ethyl 1-[acetyl(methyl)amino]-6,7-difluoro-4-oxo-8-phenylmethoxyquinoline-3-carboxylate?
ethyl 1-[acetyl(methyl)amino]-6,7-difluoro-4-oxo-8-phenylmethoxyquinoline-3-carboxylate has a molecular weight of 430.41 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[acetyl(methyl)amino]-6,7-difluoro-4-oxo-8-phenylmethoxyquinoline-3-carboxylate is sourced from PubChem (CID 139603816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).