6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid

C26H29ClFNO5 — CID 5277126

IUPAC6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid
SMILESCC(C)C[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(OC(C)C)cc21
InChIInChI=1S/C26H29ClFNO5/c1-14(2)8-18(13-30)29-12-20(26(32)33)25(31)19-10-17(23(11-22(19)29)34-15(3)4)9-16-6-5-7-21(27)24(16)28/h5-7,10-12,14-15,18,30H,8-9,13H2,1-4H3,(H,32,33)/t18-/m0/s1
InChIKeyUAVUXONHEAFOPN-SFHVURJKSA-N
MW489.97 g/mol
LogP5.45
Rot. Bonds9

About 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid (PubChem CID 5277126) has the molecular formula C26H29ClFNO5 and a molecular weight of 489.97 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid
PubChem CID5277126
Molecular FormulaC26H29ClFNO5
Molecular Weight489.97 g/mol
Exact Mass489.17
IUPAC Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid
SMILESCC(C)C[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(OC(C)C)cc21
InChIInChI=1S/C26H29ClFNO5/c1-14(2)8-18(13-30)29-12-20(26(32)33)25(31)19-10-17(23(11-22(19)29)34-15(3)4)9-16-6-5-7-21(27)24(16)28/h5-7,10-12,14-15,18,30H,8-9,13H2,1-4H3,(H,32,33)/t18-/m0/s1
InChIKeyUAVUXONHEAFOPN-SFHVURJKSA-N
XLogP5.45
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.97
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid 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

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid
CID 5277143
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 5277135
6-[(3-chloro-2-fluorophenyl)methyl]-7-ethoxy-1-[(2S)-1-hydroxyhexan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 21158152
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-7-(trideuteriomethoxy)quinoline-3-carboxylic acid
CID 25227348
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-4-oxo-8-propan-2-yloxyquinoline-3-carboxylic acid
CID 5277120
6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-(3-methoxypropoxy)-4-oxoquinoline-3-carboxylic acid
CID 76590381
6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 59444044
6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 70807615
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 5277064
1-[2-[3-carboxy-6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinolin-7-yl]oxyethyl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-formyl-4-oxoquinoline-3-carboxylic acid
CID 88988779
[6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-7-methylsulfanyl-4-oxoquinolin-3-yl] hydrogen carbonate
CID 68560364
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-[(3S)-1-methyl-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]oxy-4-oxoquinoline-3-carboxylic acid
CID 147602569

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid (CID 5277126) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid is CC(C)C[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(OC(C)C)cc21.
What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid?
The InChIKey is UAVUXONHEAFOPN-SFHVURJKSA-N. The full InChI is InChI=1S/C26H29ClFNO5/c1-14(2)8-18(13-30)29-12-20(26(32)33)25(31)19-10-17(23(11-22(19)29)34-15(3)4)9-16-6-5-7-21(27)24(16)28/h5-7,10-12,14-15,18,30H,8-9,13H2,1-4H3,(H,32,33)/t18-/m0/s1.
What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid?
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid has a molecular weight of 489.97 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid is sourced from PubChem (CID 5277126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).