6-[2-(4-fluorophenyl)ethyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxylic acid

C25H28FNO4 — CID 58334812

IUPAC6-[2-(4-fluorophenyl)ethyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCc1cc2c(cc1CCc1ccc(F)cc1)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)(C)C
InChIInChI=1S/C25H28FNO4/c1-15-11-21-19(12-17(15)8-5-16-6-9-18(26)10-7-16)23(29)20(24(30)31)13-27(21)22(14-28)25(2,3)4/h6-7,9-13,22,28H,5,8,14H2,1-4H3,(H,30,31)/t22-/m1/s1
InChIKeyWCPTXVTUPFXTCG-JOCHJYFZSA-N
MW425.50 g/mol
LogP4.51
Rot. Bonds6

About 6-[2-(4-fluorophenyl)ethyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxylic acid

6-[2-(4-fluorophenyl)ethyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 58334812) has the molecular formula C25H28FNO4 and a molecular weight of 425.50 g/mol. Its IUPAC name is 6-[2-(4-fluorophenyl)ethyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-(4-fluorophenyl)ethyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxylic acid
PubChem CID58334812
Molecular FormulaC25H28FNO4
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Name6-[2-(4-fluorophenyl)ethyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCc1cc2c(cc1CCc1ccc(F)cc1)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)(C)C
InChIInChI=1S/C25H28FNO4/c1-15-11-21-19(12-17(15)8-5-16-6-9-18(26)10-7-16)23(29)20(24(30)31)13-27(21)22(14-28)25(2,3)4/h6-7,9-13,22,28H,5,8,14H2,1-4H3,(H,30,31)/t22-/m1/s1
InChIKeyWCPTXVTUPFXTCG-JOCHJYFZSA-N
XLogP4.51
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxamide
CID 70667211
6-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 58334838
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4,7-dioxo-8H-1,8-naphthyridine-3-carboxylic acid
CID 53318153
6-[[3-chloro-2,4-difluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 74340483
5-ethyl-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-6-iodo-4-oxoquinoline-3-carboxylic acid
CID 68761228
1-[2-(4-fluorophenyl)ethyl]-4-oxoquinoline-3-carboxylic acid
CID 171745595
ethyl 1-[(3S)-2-tert-butylsilyloxy-2,4,4-trimethylpentan-3-yl]-6-[2-(2,4-difluorophenyl)ethyl]-7-fluoro-4-oxoquinoline-3-carboxylate
CID 131740230
1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 66985936
6-[(2-fluoro-3-hydroxyphenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-(2-methoxyethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 143833056
6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 59444044
1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 143297468
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 5277064

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-fluorophenyl)ethyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-[2-(4-fluorophenyl)ethyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxylic acid (CID 58334812) is 6-[2-(4-fluorophenyl)ethyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[2-(4-fluorophenyl)ethyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[2-(4-fluorophenyl)ethyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxylic acid is Cc1cc2c(cc1CCc1ccc(F)cc1)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)(C)C.
What is the InChIKey of 6-[2-(4-fluorophenyl)ethyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is WCPTXVTUPFXTCG-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28FNO4/c1-15-11-21-19(12-17(15)8-5-16-6-9-18(26)10-7-16)23(29)20(24(30)31)13-27(21)22(14-28)25(2,3)4/h6-7,9-13,22,28H,5,8,14H2,1-4H3,(H,30,31)/t22-/m1/s1.
What are the key properties of 6-[2-(4-fluorophenyl)ethyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxylic acid?
6-[2-(4-fluorophenyl)ethyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 425.50 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-fluorophenyl)ethyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 58334812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).