ethyl 1-[(3-benzhydryloxy-3-oxopropanoyl)-methylamino]-6,8-difluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate

C38H40F2N4O8 — CID 11104523

IUPACethyl 1-[(3-benzhydryloxy-3-oxopropanoyl)-methylamino]-6,8-difluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(N(C)C(=O)CC(=O)OC(c2ccccc2)c2ccccc2)c2c(F)c(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)cc2c1=O
InChIInChI=1S/C38H40F2N4O8/c1-6-50-36(48)27-23-44(41(5)29(45)22-30(46)51-35(24-13-9-7-10-14-24)25-15-11-8-12-16-25)32-26(34(27)47)21-28(39)33(31(32)40)42-17-19-43(20-18-42)37(49)52-38(2,3)4/h7-16,21,23,35H,6,17-20,22H2,1-5H3
InChIKeyUOUOBDIAWKAQDV-UHFFFAOYSA-N
MW718.75 g/mol
LogP5.33
Rot. Bonds9

About ethyl 1-[(3-benzhydryloxy-3-oxopropanoyl)-methylamino]-6,8-difluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate

ethyl 1-[(3-benzhydryloxy-3-oxopropanoyl)-methylamino]-6,8-difluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate (PubChem CID 11104523) has the molecular formula C38H40F2N4O8 and a molecular weight of 718.75 g/mol. Its IUPAC name is ethyl 1-[(3-benzhydryloxy-3-oxopropanoyl)-methylamino]-6,8-difluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-benzhydryloxy-3-oxopropanoyl)-methylamino]-6,8-difluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate
PubChem CID11104523
Molecular FormulaC38H40F2N4O8
Molecular Weight718.75 g/mol
Exact Mass718.28
IUPAC Nameethyl 1-[(3-benzhydryloxy-3-oxopropanoyl)-methylamino]-6,8-difluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(N(C)C(=O)CC(=O)OC(c2ccccc2)c2ccccc2)c2c(F)c(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)cc2c1=O
InChIInChI=1S/C38H40F2N4O8/c1-6-50-36(48)27-23-44(41(5)29(45)22-30(46)51-35(24-13-9-7-10-14-24)25-15-11-8-12-16-25)32-26(34(27)47)21-28(39)33(31(32)40)42-17-19-43(20-18-42)37(49)52-38(2,3)4/h7-16,21,23,35H,6,17-20,22H2,1-5H3
InChIKeyUOUOBDIAWKAQDV-UHFFFAOYSA-N
XLogP5.33
TPSA127.69 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.75
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 1-[(3-benzhydryloxy-3-oxopropanoyl)-methylamino]-6,8-difluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 1-(2-ethoxy-2-oxo-1-phenylethyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 46176185
ethyl 1-[acetyl(methyl)amino]-6,7-difluoro-4-oxo-8-phenylmethoxyquinoline-3-carboxylate
CID 139603816
acetyl-benzhydryloxycarbonyl-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-methylazanium
CID 67849565
ethyl 6,7,8-trifluoro-1-[hydroxymethyl(methyl)amino]-4-oxoquinoline-3-carboxylate
CID 11067470
diethyl 2-(3-ethoxycarbonyl-6,8-difluoro-4-oxo-1-phenylquinolin-7-yl)propanedioate
CID 22167213
methyl 1-cyclopropyl-7-(4-ethoxycarbonylpiperazin-1-yl)-6-fluoro-8-(methoxymethyl)-4-oxoquinoline-3-carboxylate
CID 19841130
tert-butyl 4-(3-ethoxycarbonyl-1-benzofuran-6-yl)piperazine-1-carboxylate
CID 177180159
ethyl 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylate
CID 21473348
(4-methylphenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;2-methylpropane
CID 143389921
tert-butyl 4-[4-(dibenzylamino)-2,5-difluorophenyl]piperazine-1-carboxylate
CID 86725376
tert-butyl 4-(4-bromo-2-ethoxycarbonyl-6-nitrophenyl)piperazine-1-carboxylate
CID 67550719
1-cyclopropyl-6,8-difluoro-7-[(3R)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 141479097

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-benzhydryloxy-3-oxopropanoyl)-methylamino]-6,8-difluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-[(3-benzhydryloxy-3-oxopropanoyl)-methylamino]-6,8-difluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate (CID 11104523) is ethyl 1-[(3-benzhydryloxy-3-oxopropanoyl)-methylamino]-6,8-difluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[(3-benzhydryloxy-3-oxopropanoyl)-methylamino]-6,8-difluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[(3-benzhydryloxy-3-oxopropanoyl)-methylamino]-6,8-difluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(N(C)C(=O)CC(=O)OC(c2ccccc2)c2ccccc2)c2c(F)c(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-[(3-benzhydryloxy-3-oxopropanoyl)-methylamino]-6,8-difluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate?
The InChIKey is UOUOBDIAWKAQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F2N4O8/c1-6-50-36(48)27-23-44(41(5)29(45)22-30(46)51-35(24-13-9-7-10-14-24)25-15-11-8-12-16-25)32-26(34(27)47)21-28(39)33(31(32)40)42-17-19-43(20-18-42)37(49)52-38(2,3)4/h7-16,21,23,35H,6,17-20,22H2,1-5H3.
What are the key properties of ethyl 1-[(3-benzhydryloxy-3-oxopropanoyl)-methylamino]-6,8-difluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate?
ethyl 1-[(3-benzhydryloxy-3-oxopropanoyl)-methylamino]-6,8-difluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate has a molecular weight of 718.75 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-benzhydryloxy-3-oxopropanoyl)-methylamino]-6,8-difluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 11104523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).