6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-ethoxy-3-hydroxypropan-2-yl)-7-ethyl-4-oxoquinoline-3-carboxylic acid

C28H32ClFN2O6 — CID 74081758

IUPAC6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-ethoxy-3-hydroxypropan-2-yl)-7-ethyl-4-oxoquinoline-3-carboxylic acid
SMILESCCOCC(CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cc(N4CCOCC4)cc(Cl)c3F)c(CC)cc21
InChIInChI=1S/C28H32ClFN2O6/c1-3-17-12-25-22(27(34)23(28(35)36)14-32(25)21(15-33)16-37-4-2)11-18(17)9-19-10-20(13-24(29)26(19)30)31-5-7-38-8-6-31/h10-14,21,33H,3-9,15-16H2,1-2H3,(H,35,36)
InChIKeyZUPBCTFQXZUZPA-UHFFFAOYSA-N
MW547.02 g/mol
LogP4.05
Rot. Bonds10

About 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-ethoxy-3-hydroxypropan-2-yl)-7-ethyl-4-oxoquinoline-3-carboxylic acid

6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-ethoxy-3-hydroxypropan-2-yl)-7-ethyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 74081758) has the molecular formula C28H32ClFN2O6 and a molecular weight of 547.02 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-ethoxy-3-hydroxypropan-2-yl)-7-ethyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-ethoxy-3-hydroxypropan-2-yl)-7-ethyl-4-oxoquinoline-3-carboxylic acid
PubChem CID74081758
Molecular FormulaC28H32ClFN2O6
Molecular Weight547.02 g/mol
Exact Mass546.19
IUPAC Name6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-ethoxy-3-hydroxypropan-2-yl)-7-ethyl-4-oxoquinoline-3-carboxylic acid
SMILESCCOCC(CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cc(N4CCOCC4)cc(Cl)c3F)c(CC)cc21
InChIInChI=1S/C28H32ClFN2O6/c1-3-17-12-25-22(27(34)23(28(35)36)14-32(25)21(15-33)16-37-4-2)11-18(17)9-19-10-20(13-24(29)26(19)30)31-5-7-38-8-6-31/h10-14,21,33H,3-9,15-16H2,1-2H3,(H,35,36)
InChIKeyZUPBCTFQXZUZPA-UHFFFAOYSA-N
XLogP4.05
TPSA101.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.02
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-ethoxy-3-hydroxypropan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 74340318
6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-7-ethyl-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid
CID 74340356
6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-[(2R)-1-hydroxy-3-methoxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 24873013
6-[[3-chloro-5-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 74340279
6-[[3-chloro-2-fluoro-5-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 66889470
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-4-methylpentan-2-yl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid
CID 5277126
6-[[3-chloro-2-fluoro-5-(2-oxopiperidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 24872331
6-[(2-fluoro-3-iodo-5-morpholin-4-ylphenyl)methyl]-1-[(2S)-1-hydroxy-4-methoxybutan-2-yl]-7-methoxy-4-oxoquinoline-3-carbaldehyde
CID 89202701
6-[(3-chloro-2-fluorophenyl)methyl]-7-[[2-(diethylamino)ethyl-methylamino]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid
CID 143139611
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]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 5277135

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-ethoxy-3-hydroxypropan-2-yl)-7-ethyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-ethoxy-3-hydroxypropan-2-yl)-7-ethyl-4-oxoquinoline-3-carboxylic acid (CID 74081758) is 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-ethoxy-3-hydroxypropan-2-yl)-7-ethyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-ethoxy-3-hydroxypropan-2-yl)-7-ethyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-ethoxy-3-hydroxypropan-2-yl)-7-ethyl-4-oxoquinoline-3-carboxylic acid is CCOCC(CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cc(N4CCOCC4)cc(Cl)c3F)c(CC)cc21.
What is the InChIKey of 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-ethoxy-3-hydroxypropan-2-yl)-7-ethyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is ZUPBCTFQXZUZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN2O6/c1-3-17-12-25-22(27(34)23(28(35)36)14-32(25)21(15-33)16-37-4-2)11-18(17)9-19-10-20(13-24(29)26(19)30)31-5-7-38-8-6-31/h10-14,21,33H,3-9,15-16H2,1-2H3,(H,35,36).
What are the key properties of 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-ethoxy-3-hydroxypropan-2-yl)-7-ethyl-4-oxoquinoline-3-carboxylic acid?
6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-ethoxy-3-hydroxypropan-2-yl)-7-ethyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 547.02 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-ethoxy-3-hydroxypropan-2-yl)-7-ethyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 74081758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).