ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethyl]-4-oxoquinoline-3-carboxylate;ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethynyl]-4-oxoquinoline-3-carboxylate;molecular hydrogen;phosphane;tritium monohydride

C50H47F2N6O6P — CID 159330472

IUPACethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethyl]-4-oxoquinoline-3-carboxylate;ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethynyl]-4-oxoquinoline-3-carboxylate;molecular hydrogen;phosphane;tritium monohydride
SMILESCCOC(=O)c1cn(-c2ccc(F)cc2)c2ccc(C#Cc3cnc(C)nc3)cc2c1=O.CCOC(=O)c1cn(-c2ccc(F)cc2)c2ccc(CCc3cnc(C)nc3)cc2c1=O.P.[H][3H].[H][H]
InChIInChI=1S/C25H22FN3O3.C25H18FN3O3.H3P.2H2/c2*1-3-32-25(31)22-15-29(20-9-7-19(26)8-10-20)23-11-6-17(12-21(23)24(22)30)4-5-18-13-27-16(2)28-14-18;;;/h6-15H,3-5H2,1-2H3;6-15H,3H2,1-2H3;1H3;2*1H/i;;;1+2;
InChIKeyLEXGTSGTDUHXLY-KSJLMGRBSA-N
MW898.94 g/mol
LogP8.54
Rot. Bonds9

About ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethyl]-4-oxoquinoline-3-carboxylate;ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethynyl]-4-oxoquinoline-3-carboxylate;molecular hydrogen;phosphane;tritium monohydride

ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethyl]-4-oxoquinoline-3-carboxylate;ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethynyl]-4-oxoquinoline-3-carboxylate;molecular hydrogen;phosphane;tritium monohydride (PubChem CID 159330472) has the molecular formula C50H47F2N6O6P and a molecular weight of 898.94 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethyl]-4-oxoquinoline-3-carboxylate;ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethynyl]-4-oxoquinoline-3-carboxylate;molecular hydrogen;phosphane;tritium monohydride.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethyl]-4-oxoquinoline-3-carboxylate;ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethynyl]-4-oxoquinoline-3-carboxylate;molecular hydrogen;phosphane;tritium monohydride
PubChem CID159330472
Molecular FormulaC50H47F2N6O6P
Molecular Weight898.94 g/mol
Exact Mass898.33
IUPAC Nameethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethyl]-4-oxoquinoline-3-carboxylate;ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethynyl]-4-oxoquinoline-3-carboxylate;molecular hydrogen;phosphane;tritium monohydride
SMILESCCOC(=O)c1cn(-c2ccc(F)cc2)c2ccc(C#Cc3cnc(C)nc3)cc2c1=O.CCOC(=O)c1cn(-c2ccc(F)cc2)c2ccc(CCc3cnc(C)nc3)cc2c1=O.P.[H][3H].[H][H]
InChIInChI=1S/C25H22FN3O3.C25H18FN3O3.H3P.2H2/c2*1-3-32-25(31)22-15-29(20-9-7-19(26)8-10-20)23-11-6-17(12-21(23)24(22)30)4-5-18-13-27-16(2)28-14-18;;;/h6-15H,3-5H2,1-2H3;6-15H,3H2,1-2H3;1H3;2*1H/i;;;1+2;
InChIKeyLEXGTSGTDUHXLY-KSJLMGRBSA-N
XLogP8.54
TPSA148.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.94
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethyl]-4-oxoquinoline-3-carboxylate;ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethynyl]-4-oxoquinoline-3-carboxylate;molecular hydrogen;phosphane;tritium monohydride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-(4-fluorophenyl)-4-oxo-7-(2-trimethylsilylethynyl)quinoline-3-carboxylate
CID 10024380
ethyl 7-acetyl-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylate
CID 70395461
ethyl 1-[5-[2-(dimethylamino)ethoxy]pyrazin-2-yl]-6-fluoro-4-oxoquinoline-3-carboxylate
CID 175895576
ethane;ethyl 7-fluoro-4-oxo-6-phosphanyl-1-(4-phosphanyloxyphenyl)quinoline-3-carboxylate
CID 142119745
ethyl 6,7-difluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylate
CID 11823896
ethyl 7-fluoro-1-[(3-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 53418933
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylate
CID 10669529
ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 783417
ethyl 7-[(2R)-2-(bromomethyl)pyrrolidin-1-yl]-6-fluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoquinoline-3-carboxylate
CID 156848261
ethyl 7-chloro-1-(3,5-difluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 134181833
ethyl 1-[(3-bromophenyl)methyl]-6-fluoro-4-oxoquinoline-3-carboxylate
CID 94674240

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethyl]-4-oxoquinoline-3-carboxylate;ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethynyl]-4-oxoquinoline-3-carboxylate;molecular hydrogen;phosphane;tritium monohydride?
The IUPAC name of ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethyl]-4-oxoquinoline-3-carboxylate;ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethynyl]-4-oxoquinoline-3-carboxylate;molecular hydrogen;phosphane;tritium monohydride (CID 159330472) is ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethyl]-4-oxoquinoline-3-carboxylate;ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethynyl]-4-oxoquinoline-3-carboxylate;molecular hydrogen;phosphane;tritium monohydride.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethyl]-4-oxoquinoline-3-carboxylate;ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethynyl]-4-oxoquinoline-3-carboxylate;molecular hydrogen;phosphane;tritium monohydride?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethyl]-4-oxoquinoline-3-carboxylate;ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethynyl]-4-oxoquinoline-3-carboxylate;molecular hydrogen;phosphane;tritium monohydride is CCOC(=O)c1cn(-c2ccc(F)cc2)c2ccc(C#Cc3cnc(C)nc3)cc2c1=O.CCOC(=O)c1cn(-c2ccc(F)cc2)c2ccc(CCc3cnc(C)nc3)cc2c1=O.P.[H][3H].[H][H].
What is the InChIKey of ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethyl]-4-oxoquinoline-3-carboxylate;ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethynyl]-4-oxoquinoline-3-carboxylate;molecular hydrogen;phosphane;tritium monohydride?
The InChIKey is LEXGTSGTDUHXLY-KSJLMGRBSA-N. The full InChI is InChI=1S/C25H22FN3O3.C25H18FN3O3.H3P.2H2/c2*1-3-32-25(31)22-15-29(20-9-7-19(26)8-10-20)23-11-6-17(12-21(23)24(22)30)4-5-18-13-27-16(2)28-14-18;;;/h6-15H,3-5H2,1-2H3;6-15H,3H2,1-2H3;1H3;2*1H/i;;;1+2;.
What are the key properties of ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethyl]-4-oxoquinoline-3-carboxylate;ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethynyl]-4-oxoquinoline-3-carboxylate;molecular hydrogen;phosphane;tritium monohydride?
ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethyl]-4-oxoquinoline-3-carboxylate;ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethynyl]-4-oxoquinoline-3-carboxylate;molecular hydrogen;phosphane;tritium monohydride has a molecular weight of 898.94 g/mol, XLogP of 8.54, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethyl]-4-oxoquinoline-3-carboxylate;ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethynyl]-4-oxoquinoline-3-carboxylate;molecular hydrogen;phosphane;tritium monohydride is sourced from PubChem (CID 159330472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).