[(2S)-oxolan-2-yl]methyl (4R,7S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C29H29BrFNO6 — CID 94854393

IUPAC[(2S)-oxolan-2-yl]methyl (4R,7S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc(Br)c1O
InChIInChI=1S/C29H29BrFNO6/c1-15-25(29(35)38-14-20-4-3-9-37-20)26(18-10-21(30)28(34)24(13-18)36-2)27-22(32-15)11-17(12-23(27)33)16-5-7-19(31)8-6-16/h5-8,10,13,17,20,26,32,34H,3-4,9,11-12,14H2,1-2H3/t17-,20-,26-/m0/s1
InChIKeyGCONIFSZUBVXGN-SZCFDOLESA-N
MW586.45 g/mol
LogP5.39
Rot. Bonds6

About [(2S)-oxolan-2-yl]methyl (4R,7S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

[(2S)-oxolan-2-yl]methyl (4R,7S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 94854393) has the molecular formula C29H29BrFNO6 and a molecular weight of 586.45 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl (4R,7S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl (4R,7S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID94854393
Molecular FormulaC29H29BrFNO6
Molecular Weight586.45 g/mol
Exact Mass585.12
IUPAC Name[(2S)-oxolan-2-yl]methyl (4R,7S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc(Br)c1O
InChIInChI=1S/C29H29BrFNO6/c1-15-25(29(35)38-14-20-4-3-9-37-20)26(18-10-21(30)28(34)24(13-18)36-2)27-22(32-15)11-17(12-23(27)33)16-5-7-19(31)8-6-16/h5-8,10,13,17,20,26,32,34H,3-4,9,11-12,14H2,1-2H3/t17-,20-,26-/m0/s1
InChIKeyGCONIFSZUBVXGN-SZCFDOLESA-N
XLogP5.39
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.45
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S)-oxolan-2-yl]methyl (4R,7S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

[(2S)-oxolan-2-yl]methyl (4R,7S)-7-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 28850446
[(2R)-oxolan-2-yl]methyl (4R,7S)-4-(2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 28851600
ethyl (4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359693
[(2S)-oxolan-2-yl]methyl (4R,7S)-7-(4-fluorophenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51706889
[(2R)-oxolan-2-yl]methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 28852000
cyclohexyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3131409
[(2S)-oxolan-2-yl]methyl (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 171489414
oxolan-2-ylmethyl (4R,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 171489332
[(2S)-oxolan-2-yl]methyl (4S,7S)-4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 28634634
[(2S)-oxolan-2-yl]methyl (4R,7R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51672815
[(2R)-oxolan-2-yl]methyl (4R)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073308
[(2R)-oxolan-2-yl]methyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1123445

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl (4R,7S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of [(2S)-oxolan-2-yl]methyl (4R,7S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 94854393) is [(2S)-oxolan-2-yl]methyl (4R,7S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl (4R,7S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl (4R,7S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc(Br)c1O.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl (4R,7S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is GCONIFSZUBVXGN-SZCFDOLESA-N. The full InChI is InChI=1S/C29H29BrFNO6/c1-15-25(29(35)38-14-20-4-3-9-37-20)26(18-10-21(30)28(34)24(13-18)36-2)27-22(32-15)11-17(12-23(27)33)16-5-7-19(31)8-6-16/h5-8,10,13,17,20,26,32,34H,3-4,9,11-12,14H2,1-2H3/t17-,20-,26-/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl (4R,7S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
[(2S)-oxolan-2-yl]methyl (4R,7S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 586.45 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl (4R,7S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 94854393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).